Reaxys
PubChem
eMolecules
Reactions (21)
Substances (7)
Structure
Citations (8)
Structure/Compound Data Reaxys Registry Number: 8209670
Type of Substance: heterocyclic Molecular Formula: C13H12BrNO2
Linear Structure Formula: C13H12BrNO2
Molecular Weight: 294.148
InChI Key: GIKPTWKWYXCBEC-UHFFFAOYSA-N
N° of preparations All Preps | All Reactions
Available Data
4 prep out of 4 reactions.
Identification Bioactivity (5)
1
Synthesize | Hide Details Find similar
Identification Substance Label (2) Label
Reference
1; BDFLY
Parker, Matthew A.; Kurrasch, Deborah M.; Nichols, David E.
Bioorganic and Medicinal Chemistry, 2008 , vol. 16, # 8 p. 4661 - 4669 Title/Abstract Full Text View citing articles Show Details
(+/-)-3, base
Parker, Matthew A.; Marona-Lewicka, Danuta; Lucaites, Virginia L.; Nelson, David L.; Nichols, David E.
Journal of Medicinal Chemistry, 1998 , vol. 41, # 26 p. 5148 - 5149 Title/Abstract Full Text View citing articles Show Details
Bioactivity Pharmacological Data (5)
N° of ref. 4
1 of 5
Comment (Pharmacological Data)
Bioactivities present
Reference
ALCON, INC.
Patent: WO2003/51352 A1, 2003 ; Title/Abstract Full Text Show Details
Parker, Matthew A.; Marona-Lewicka, Danuta; Lucaites, Virginia L.; Nelson, David L.; Nichols, David E.
Journal of Medicinal Chemistry, 1998 , vol. 41, # 26 p. 5148 - 5149 Title/Abstract Full Text View citing articles Show Details
Parker, Matthew A.; Kurrasch, Deborah M.; Nichols, David E.
Bioorganic and Medicinal Chemistry, 2008 , vol. 16, # 8 p. 4661 - 4669 Title/Abstract Full Text View citing articles Show Details
Blaazer, Antoni R.; Smid, Pieter; Kruse, Chris G.
ChemMedChem, 2008 , vol. 3, # 9 p. 1299 - 1309 Title/Abstract Full Text View citing articles Show Details
2 of 5
3 of 5
4 of 5
5 of 5
Effect (Pharmacological Data)
receptor; binding activity
Species or TestSystem (Pharmacological Data)
brain frontal cortex homogenate of Sprague-Dawley rat
Sex
male
Method (Pharmacological Data)
5-HT2A receptor binding assay; tissue homogenate, <3H>MDL 100,907 and title comp. incub. for 15 min at 37 deg C in a shaking water bath; vacuum filtration performed; radioactivity measured using liquid scintillation spectroscopy at 37percent efficiency
Further Details (Pharmacological Data)
non-specific binding was determined in the presence of cinanserin (10 μM); Ki: binding affinity
Type (Pharmacological Data)
Ki
Value of Type (Pharmacological Data)
0.23 nmol/l
Reference
Parker, Matthew A.; Kurrasch, Deborah M.; Nichols, David E.
Bioorganic and Medicinal Chemistry, 2008 , vol. 16, # 8 p. 4661 - 4669 Title/Abstract Full Text View citing articles Show Details
Effect (Pharmacological Data)
functional activity
Species or TestSystem (Pharmacological Data)
rat
Method (Pharmacological Data)
drug discrimination assay using rats trained to distinguish the 5-HT2A receptor agonist LSD from saline; rat behavior observed
Results
title comp. indirectly determined to be an agonist of 5-HT2A receptor
Reference
Parker, Matthew A.; Kurrasch, Deborah M.; Nichols, David E.
Bioorganic and Medicinal Chemistry, 2008 , vol. 16, # 8 p. 4661 - 4669 Title/Abstract Full Text View citing articles Show Details
Comment (Pharmacological Data)
in vitro ability to displace (Ki, nM) 5-HT2 agonist <125I>DOI at cloned human 5-HT2A (0.04), 5-HT2C (0.02) receptors and <3H>serotonin at cloned human 5-HT2B (0.19) receptors
Reference
Parker, Matthew A.; Marona-Lewicka, Danuta; Lucaites, Virginia L.; Nelson, David L.; Nichols, David E.
Journal of Medicinal Chemistry, 1998 , vol. 41, # 26 p. 5148 - 5149 Title/Abstract Full Text View citing articles Show Details
Comment (Pharmacological Data)
in vivo (rats, i.p.) effectivity in drug discrimination assay: ED50=22 nmol/kg (training drug: LSD) and 39 nmol/kg (training drug: DOI)
Reference
Parker, Matthew A.; Marona-Lewicka, Danuta; Lucaites, Virginia L.; Nelson, David L.; Nichols, David E.
Journal of Medicinal Chemistry, 1998 , vol. 41, # 26 p. 5148 - 5149 Title/Abstract Full Text View citing articles Show Details
Chemical Name: (S)-(+)-1-(8-bromobenzo[1,2-b;4,5-b']difuran-4-yl)-2-aminopropane
2
Reaxys Registry Number: 8844511
Type of Substance: heterocyclic Molecular Formula: C13H12BrNO2
Linear Structure Formula: C13H12BrNO2
Molecular Weight: 294.148
InChI Key: GIKPTWKWYXCBEC-ZETCQYMHSA-N
8 prep out of 8 reactions.
Identification Bioactivity (4)
Synthesize | Hide Details Find similar Chemical Names and Synonyms (S)-(+)-1-(8-bromobenzo[1,2-b;4,5-b']difuran-4-yl)-2-aminopropane Identification Substance Label (1) Label
Reference
(S)-6b, free base
Chambers; Kurrasch-Orbaugh; Parker; Nichols
Journal of Medicinal Chemistry, 2001 , vol. 44, # 6 p. 1003 - 1010 Title/Abstract Full Text View citing articles Show Details
Derivative (1) Derivative
Reference
2-(8-bromo-benzo[1,2-b;4,5-b']difuran-4-yl)-1-methyl-ethylamine; hydrochloride
Chambers; Kurrasch-Orbaugh; Parker; Nichols
Journal of Medicinal Chemistry, 2001 , vol. 44, # 6 p. 1003 - 1010 Title/Abstract Full Text View citing articles Show Details
Bioactivity Pharmacological Data (4) 1 of 4
2 of 4
Comment (Pharmacological Data)
Bioactivities present
Reference
Chambers; Kurrasch-Orbaugh; Parker; Nichols
Journal of Medicinal Chemistry, 2001 , vol. 44, # 6 p. 1003 - 1010 Title/Abstract Full Text View citing articles Show Details
Effect (Pharmacological Data)
receptor; binding activity
Species or TestSystem (Pharmacological Data)
NIH-3T3 fibroblasts expressing rat 5-HT2A receptors
Kind of Dosing (Pharmacological Data)
as hydrochloride
Method (Pharmacological Data)
in vitro; competition binding assay; <3H>DOB used as radioligand; Tris buffer, pH 7.4; 25 deg C; 60 min; scintillation counting; nonspecific binding determined in the presence of 10 μM cinanserin
Further Details (Pharmacological Data)
DOB: 4-bromo-2,5-dimethoxyamphetamine
Type (Pharmacological Data)
Ki
Value of Type (Pharmacological
0.68 nmol/l
1
Data)
3 of 4
4 of 4
Reference
Chambers; Kurrasch-Orbaugh; Parker; Nichols
Journal of Medicinal Chemistry, 2001 , vol. 44, # 6 p. 1003 - 1010 Title/Abstract Full Text View citing articles Show Details
Effect (Pharmacological Data)
receptor; binding activity
Species or TestSystem (Pharmacological Data)
NIH-3T3 fibroblasts expressing rat 5-HT2C receptors
Kind of Dosing (Pharmacological Data)
as hydrochloride
Method (Pharmacological Data)
in vitro; competition binding assay; <125I>DOI used as radioligand; Tris buffer, pH 7.4; 25 deg C; 60 min; scintillation counting; nonspecific binding determined in the presence of 10 μM mianserin
Type (Pharmacological Data)
Ki
Value of Type (Pharmacological Data)
0.25 nmol/l
Reference
Chambers; Kurrasch-Orbaugh; Parker; Nichols
Journal of Medicinal Chemistry, 2001 , vol. 44, # 6 p. 1003 - 1010 Title/Abstract Full Text View citing articles Show Details
Effect (Pharmacological Data)
agonist
Species or TestSystem (Pharmacological Data)
NIH-3T3 fibroblasts expressing rat 5-HT2A receptors
Kind of Dosing (Pharmacological Data)
as hydrochloride
Method (Pharmacological Data)
in vitro; phosphoinositol hydrolysis study; cells labeled for 18-20 h in CRML medium containing <3H>myo-inositol; after pretreating cells with 10 μM pargyline for 15 min, cells were incubated with title comp. at 37 deg C for 30 min
Further Details (Pharmacological Data)
95percent O2/5percent CO2 atmosphere; <3H>inositol phosphates separated by LC and quantified by scintillation counting
Type (Pharmacological Data)
EC50
Value of Type (Pharmacological Data)
19 nmol/l
Results
percent max. 5-HT stimulation: 79percent
Reference
Chambers; Kurrasch-Orbaugh; Parker; Nichols
Journal of Medicinal Chemistry, 2001 , vol. 44, # 6 p. 1003 - 1010 Title/Abstract Full Text View citing articles Show Details
Chemical Name: bromodragonfly
3
Reaxys Registry Number: 8844512
Type of Substance: heterocyclic Molecular Formula: C13H12BrNO2
Linear Structure Formula: C13H12BrNO2
Molecular Weight: 294.148
InChI Key: GIKPTWKWYXCBEC-SSDOTTSWSA-N
8 prep out of 9 reactions.
Identification Bioactivity (7)
3
Synthesize | Hide Details Find similar Chemical Names and Synonyms bromodragonfly, BDF, (R)-(-)-1-(8-bromobenzo[1,2-b;4,5-b']difuran-4-yl)-2-aminopropane, 2-amino-1-(8-bromobenzo[1,2-b:4,5-b']difuran-4yl)propane Identification Substance Label (2) Label
Reference
3; (R)Br DFly
Kurrasch-Orbaugh, Deborah M.; Watts, Val J.; Barker, Eric L.; Nichols, David E.
Journal of Pharmacology and Experimental Therapeutics, 2003 , vol. 304, # 1 p. 229 - 237 Title/Abstract Full Text View citing articles Show Details
(R)-6b, free base
Chambers; Kurrasch-Orbaugh; Parker; Nichols
Journal of Medicinal Chemistry, 2001 , vol. 44, # 6 p. 1003 - 1010 Title/Abstract Full Text View citing articles Show Details
Derivative (1) Derivative
Reference
2-(8-bromo-benzo[1,2-b;4,5-b']difuran-4-yl)-1-methyl-ethylamine; hydrochloride
Chambers; Kurrasch-Orbaugh; Parker; Nichols
Journal of Medicinal Chemistry, 2001 , vol. 44, # 6 p. 1003 - 1010 Title/Abstract Full Text View citing articles Show Details
Bioactivity Pharmacological Data (7) 1 of 7
2 of 7
Comment (Pharmacological Data)
Bioactivities present
Reference
Chambers; Kurrasch-Orbaugh; Parker; Nichols
Journal of Medicinal Chemistry, 2001 , vol. 44, # 6 p. 1003 - 1010 Title/Abstract Full Text View citing articles Show Details
Kurrasch-Orbaugh, Deborah M.; Watts, Val J.; Barker, Eric L.; Nichols, David E.
Journal of Pharmacology and Experimental Therapeutics, 2003 , vol. 304, # 1 p. 229 - 237 Title/Abstract Full Text View citing articles Show Details
Smith, Graham; Cotton, Marcus S.; Wermuth, Urs D.; Boyd, Sue E.
Acta Crystallographica Section C: Crystal Structure Communications, 2010 , vol. 66, # 5 p. o252-o255 Title/Abstract Full Text View citing articles Show Details
Effect (Pharmacological Data)
agonist
Endpoint of Effect (Pharmacological Data)
arachidonic acid (AA) release
Species or TestSystem (Pharmacological Data)
NIH3T3 fibroblasts stably expressing 5-HT2A receptors
Concentration (Pharmacological Data)
0.0001 - 10 μmol/l
Method (Pharmacological Data)
cells labeled with <3H>AA for 4 h; washed three times with DMEM and incubated with title comp. for 30 min at 37 deg C; <3H>AA in medium counted
Further Details (Pharmacological Data)
5-HT = 5-hydroxytryptamine; DMEM = Dulbecco's modified Eagle's medium; control: without title comp.
Type (Pharmacological Data)
EC50
Value of Type (Pharmacological Data)
51E-3 nmol/l
3 of 7
Results
title comp. stimulated the <3H>AA accumulation conc.-dependently (table)
Reference
Kurrasch-Orbaugh, Deborah M.; Watts, Val J.; Barker, Eric L.; Nichols, David E.
Journal of Pharmacology and Experimental Therapeutics, 2003 , vol. 304, # 1 p. 229 - 237 Title/Abstract Full Text View citing articles Show Details
Effect (Pharmacological Data)
agonist
Endpoint of Effect (Pharmacological Data)
IPs accumulation
Species or TestSystem (Pharmacological Data)
NIH3T3 fibroblasts stably expressing 5-HT2A receptors
Concentration (Pharmacological Data)
0.001 - 10 μmol/l
Method (Pharmacological Data)
cells loaded with myo-<2-3H(N)>inositol and pretreated with 10 μmol/l pargyline and 10 mmol/l LiCl for 15 min at 37 deg C in CMRL-1066 media; then title comp. added for 30 min; <3H>IPs of cell lysate separated by ion-exchange chromatography and counted
Further Details (Pharmacological Data)
4 of 7
Type (Pharmacological Data)
EC50
Value of Type (Pharmacological Data)
2.7 nmol/l
Results
title comp. stimulated the <3H>IPs accumulation conc.-dependently (table)
Reference
Kurrasch-Orbaugh, Deborah M.; Watts, Val J.; Barker, Eric L.; Nichols, David E.
Journal of Pharmacology and Experimental Therapeutics, 2003 , vol. 304, # 1 p. 229 - 237 Title/Abstract Full Text View citing articles Show Details
Effect (Pharmacological Data)
receptor; binding activity
Endpoint of Effect (Pharmacological Data)
<125I>2,5-dimethoxy-4-iodoamphetamine (DOI) binding
Species or TestSystem (Pharmacological Data)
NIH3T3 fibroblasts stably expressing 5-HT2A receptors
Concentration (Pharmacological Data)
1E-05 - 10 μmol/l
Method (Pharmacological Data)
competition binding study; cells incubated with 2E-1 nmol/l <125I>DOI in the presence title comp. for 60 min at 25 deg C in Tris-EDTA buffer, pH 7.4; nonspecific binding determ. with 10 μmol/l cinanserin; filter-bound radioactivity counted
Further Details (Pharmacological Data)
5 of 7
5-HT = 5-hydroxytryptamine; IPs = a mixture of inositol mono- bis-, and triphosphate; control: without title comp.
5-HT = 5-hydroxytryptamine; control: without title comp.
Type (Pharmacological Data)
Ki
Value of Type (Pharmacological Data)
31E-2 nmol/l
Reference
Kurrasch-Orbaugh, Deborah M.; Watts, Val J.; Barker, Eric L.; Nichols, David E.
Journal of Pharmacology and Experimental Therapeutics, 2003 , vol. 304, # 1 p. 229 - 237 Title/Abstract Full Text View citing articles Show Details
Effect (Pharmacological Data)
receptor; binding activity
Species or Test-
NIH-3T3 fibroblasts expressing rat 5-HT2A receptors
System (Pharmacological Data)
6 of 7
7 of 7
Kind of Dosing (Pharmacological Data)
as hydrochloride
Method (Pharmacological Data)
in vitro; competition binding assay; <3H>DOB used as radioligand; Tris buffer, pH 7.4; 25 deg C; 60 min; scintillation counting; nonspecific binding determined in the presence of 10 μM cinanserin
Further Details (Pharmacological Data)
DOB: 4-bromo-2,5-dimethoxyamphetamine
Type (Pharmacological Data)
Ki
Value of Type (Pharmacological Data)
0.31 nmol/l
Reference
Chambers; Kurrasch-Orbaugh; Parker; Nichols
Journal of Medicinal Chemistry, 2001 , vol. 44, # 6 p. 1003 - 1010 Title/Abstract Full Text View citing articles Show Details
Effect (Pharmacological Data)
receptor; binding activity
Species or TestSystem (Pharmacological Data)
NIH-3T3 fibroblasts expressing rat 5-HT2C receptors
Kind of Dosing (Pharmacological Data)
as hydrochloride
Method (Pharmacological Data)
in vitro; competition binding assay; <125I>DOI used as radioligand; Tris buffer, pH 7.4; 25 deg C; 60 min; scintillation counting; nonspecific binding determined in the presence of 10 μM mianserin
Type (Pharmacological Data)
Ki
Value of Type (Pharmacological Data)
0.11 nmol/l
Reference
Chambers; Kurrasch-Orbaugh; Parker; Nichols
Journal of Medicinal Chemistry, 2001 , vol. 44, # 6 p. 1003 - 1010 Title/Abstract Full Text View citing articles Show Details
Effect (Pharmacological Data)
agonist
Species or TestSystem (Pharmacological Data)
NIH-3T3 fibroblasts expressing rat 5-HT2A receptors
Kind of Dosing (Pharmacological Data)
as hydrochloride
Method (Pharmacological Data)
in vitro; phosphoinositol hydrolysis study; cells labeled for 18-20 h in CRML medium containing <3H>myo-inositol; after pretreating cells with 10 μM pargyline for 15 min, cells were incubated with title comp. at 37 deg C for 30 min
Further Details (Pharmacological Data)
95percent O2/5percent CO2 atmosphere; <3H>inositol phosphates separated by LC and quantified by scintillation counting
Type (Pharmacological Data)
EC50
Value of Type (Pharmacological Data)
2.7 nmol/l
Results
percent max. 5-HT stimulation: 93percent
Chambers; Kurrasch-Orbaugh; Parker; Nichols
Journal of Medicinal Chemistry, 2001 , vol. 44, # 6 p. 1003 - 1010 Title/Abstract Full Text View citing articles Show Details
Reference
Reaxys Registry Number: 8874216
Type of Substance: heterocyclic Molecular Formula: C13H12BrNO2*ClH Linear Structure Formula: C13H12BrNO2*HCl Molecular Weight: 330.609
InChI Key: YDIDKNSMQNPNFC-FJXQXJEOSA-N 4
no reactions.
Identification Physical Data (2) Spectra (2) Bioactivity (1)
1
Synthesize | Hide Details Find similar
Identification Substance Label (1) Label
Reference
(S)-6b
Chambers; Kurrasch-Orbaugh; Parker; Nichols
Journal of Medicinal Chemistry, 2001 , vol. 44, # 6 p. 1003 - 1010 Title/Abstract Full Text View citing articles Show Details
Physical Data Melting Point (1) Melting Point
Comment (Melting Point)
Reference
291 °C
Decomposition
Chambers; Kurrasch-Orbaugh; Parker; Nichols
Journal of Medicinal Chemistry, 2001 , vol. 44, # 6 p. 1003 - 1010 Title/Abstract Full Text View citing articles Show Details
Optical Rotatory Power (1) Type (Optical Rotatory Power)
Concentration (Optical Rotatory Power)
Solvent (Optical Rotatory Power)
Optical Rotatory Power
Wavelength (Optical Rotatory Power)
[alpha]
0.005 g/100ml
dimethylformamide
20.8 deg
589 nm
Reference Chambers; Kurrasch-Orbaugh; Parker; Nichols
Journal of Medicinal Chemistry, 2001 , vol. 44, # 6 p. 1003 - 1010 Title/Abstract Full Text View citing articles Show Details
Spectra NMR Spectroscopy (2) Description (NMR Spectroscopy)
Nucleus (NMR Spectroscopy)
Coupling Nuclei
Solvents (NMR Spectroscopy)
Chemical shifts
1H
D2O
Chambers; Kurrasch-Orbaugh; Parker; Nichols
Journal of Medicinal Chemistry, 2001 , vol. 44, # 6 p. 1003 - 1010 Title/Abstract Full Text View citing articles Show Details
1H
1H
D2O
Chambers; Kurrasch-Orbaugh; Parker; Nichols
Journal of Medicinal Chemistry, 2001 , vol. 44, # 6 p. 1003 - 1010 Title/Abstract Full Text View citing articles Show Details
Reference
Bioactivity Pharmacological Data (1) 1 of 1
Comment (Pharmacological Data)
Bioactivities present
Reference
Chambers; Kurrasch-Orbaugh; Parker; Nichols
Journal of Medicinal Chemistry, 2001 , vol. 44, # 6 p. 1003 - 1010 Title/Abstract Full Text View citing articles Show Details
Reaxys Registry Number: 8874217
Type of Substance: heterocyclic Molecular Formula: C13H12BrNO2*ClH Linear Structure Formula: C13H12BrNO2*HCl Molecular Weight: 330.609
InChI Key: YDIDKNSMQNPNFC-OGFXRTJISA-N
no reactions.
Identification Physical Data (2) Spectra (2) Bioactivity (1)
1
5
Synthesize | Hide Details Find similar
Identification Substance Label (1) Label
Reference
(R)-6b
Chambers; Kurrasch-Orbaugh; Parker; Nichols
Journal of Medicinal Chemistry, 2001 , vol. 44, # 6 p. 1003 - 1010 Title/Abstract Full Text View citing articles Show Details
Physical Data Melting Point (1) Melting Point
Comment (Melting Point)
Reference
290 °C
Decomposition
Chambers; Kurrasch-Orbaugh; Parker; Nichols
Journal of Medicinal Chemistry, 2001 , vol. 44, # 6 p. 1003 - 1010 Title/Abstract Full Text View citing articles Show Details
Optical Rotatory Power (1) Type (Optical Rotatory Power)
Concentration (Optical Rotatory Power)
Solvent (Optical Rotatory Power)
Optical Rotatory Power
Wavelength (Optical Rotatory Power)
[alpha]
0.005 g/100ml
dimethylformamide
-20.1 deg
589 nm
Reference Chambers; Kurrasch-Orbaugh; Parker; Nichols
Journal of Medicinal Chemistry, 2001 , vol. 44, # 6 p. 1003 - 1010 Title/Abstract Full Text View citing articles Show Details
Spectra NMR Spectroscopy (2) Description (NMR Spectroscopy)
Nucleus (NMR Spectroscopy)
Chemical shifts
1H
Coupling Nuclei
Solvents (NMR Spectroscopy) D2O
Reference Chambers; Kurrasch-Orbaugh; Parker; Nichols
Journal of Medicinal Chemistry, 2001 , vol. 44, # 6 p. 1003 - 1010 Title/Abstract Full Text View citing articles Show Details
1H
1H
D2O
Chambers; Kurrasch-Orbaugh; Parker; Nichols
Journal of Medicinal Chemistry, 2001 , vol. 44, # 6 p. 1003 - 1010 Title/Abstract Full Text View citing articles Show Details
Bioactivity Pharmacological Data (1) 1 of 1
Comment (Pharmacological Data)
Bioactivities present
Reference
Chambers; Kurrasch-Orbaugh; Parker; Nichols
Journal of Medicinal Chemistry, 2001 , vol. 44, # 6 p. 1003 - 1010 Title/Abstract Full Text View citing articles Show Details
Reaxys Registry Number: 24224863
Molecular Formula: C13H12BrNO2*ClH Linear Structure Formula: C13H12BrNO2*ClH Molecular Weight: 330.609
InChI Key: YDIDKNSMQNPNFC-UHFFFAOYSA-N
6
no reactions.
Bioactivity (1)
2
Physical Data (7) Spectra (2)
1
Synthesize | Hide Details Find similar
Bioactivity Pharmacological Data (1) 1 of 1
Comment (Pharmacological Data)
Bioactivities present
Reference
Parker, Matthew A.; Kurrasch, Deborah M.; Nichols, David E.
Bioorganic and Medicinal Chemistry, 2008 , vol. 16, # 8 p. 4661 - 4669 Title/Abstract Full Text View citing articles Show Details
Parker, Matthew A.; Marona-Lewicka, Danuta; Lucaites, Virginia L.; Nelson, David L.; Nichols, David E.
Journal of Medicinal Chemistry, 1998 , vol. 41, # 26 p. 5148 - 5149 Title/Abstract Full Text View citing articles Show Details
Chemical Name: 1-(8-bromobenzo[1,2-b:5,4-b']difuran-4-yl)propan-2-aminium 2-carboxy4,6-dinitrophenolate
7
Reaxys Registry Number: 21544966
CAS Registry Number: 1263415-19-5 Molecular Formula: C7H4N2O7*C13H12BrNO2
Linear Structure Formula: C7H4N2O7*C13H12BrNO2
Molecular Weight: 522.266
InChI Key: LOPKBAKGHBGWCV-OGFXRTJISA-N
Synthesize | Hide Details Find similar Chemical Names and Synonyms 1-(8-bromobenzo[1,2-b:5,4-b']difuran-4-yl)propan-2-aminium 2-carboxy-4,6-dinitrophenolate
1 prep out of 1 reactions.
Physical Data Melting Point (1) Melting Point
Reference
493 - 495 °C
Smith, Graham; Cotton, Marcus S.; Wermuth, Urs D.; Boyd, Sue E.
Acta Crystallographica Section C: Crystal Structure Communications, 2010 , vol. 66, # 5 p. o252-o255 Title/Abstract Full Text View citing articles Show Details
Crystal Phase (2) Description (Crystal Phase)
Reference
Crystal growth
Smith, Graham; Cotton, Marcus S.; Wermuth, Urs D.; Boyd, Sue E.
Acta Crystallographica Section C: Crystal Structure Communications, 2010 , vol. 66, # 5 p. o252-o255 Title/Abstract Full Text View citing articles Show Details
Dimensions of the unit cell
Smith, Graham; Cotton, Marcus S.; Wermuth, Urs D.; Boyd, Sue E.
Acta Crystallographica Section C: Crystal Structure Communications, 2010 , vol. 66, # 5 p. o252-o255 Title/Abstract Full Text View citing articles Show Details
Crystal Property Description (1) Colour & Other Properties
Reference
yellow
Smith, Graham; Cotton, Marcus S.; Wermuth, Urs D.; Boyd, Sue E.
Acta Crystallographica Section C: Crystal Structure Communications, 2010 , vol. 66, # 5 p. o252-o255 Title/Abstract Full Text View citing articles Show Details
Crystal System (1) Comment (Crystal System)
Reference
Crystal system given
Smith, Graham; Cotton, Marcus S.; Wermuth, Urs D.; Boyd, Sue E.
Acta Crystallographica Section C: Crystal Structure Communications, 2010 , vol. 66, # 5 p. o252-o255 Title/Abstract Full Text View citing articles Show Details
Interatomic Distances and Angles (1) Description
Reference
Interatomic distances and angles
Smith, Graham; Cotton, Marcus S.; Wermuth, Urs D.; Boyd, Sue E.
Acta Crystallographica Section C: Crystal Structure Communications, 2010 , vol. 66, # 5 p. o252-o255 Title/Abstract Full Text View citing articles Show Details
Space Group (1) Comment (Space Group)
Reference
Space group(s) given
Smith, Graham; Cotton, Marcus S.; Wermuth, Urs D.; Boyd, Sue E.
Acta Crystallographica Section C: Crystal Structure Communications, 2010 , vol. 66, # 5 p. o252-o255 Title/Abstract Full Text View citing articles Show Details
Spectra NMR Spectroscopy (2) Description (NMR Spectroscopy)
Nucleus (NMR Spectroscopy)
Solvents (NMR Spectroscopy)
Temperature (NMR Spectroscopy)
Frequency (NMR Spectroscopy)
Chemical shifts
1H
dimethylsulfoxided6
24.84 °C
400 MHz
Smith, Graham; Cotton, Marcus S.; Wermuth, Urs D.; Boyd, Sue E.
Acta Crystallographica Section C: Crystal Structure Communications, 2010 , vol. 66, # 5 p. o252-o255 Title/Abstract Full Text View citing articles Show Details
Chemical shifts
13C
dimethylsulfoxided6
24.84 °C
100 MHz
Smith, Graham; Cotton, Marcus S.; Wermuth, Urs D.; Boyd, Sue E.
Acta Crystallographica Section C: Crystal Structure Communications, 2010 , vol. 66, # 5 p. o252-o255 Title/Abstract Full Text View citing articles Show Details
Reference