Query Query
Results
Date
3 substances in Reaxys
2018-07-09 15h:52m:03s (UTC)
O
O
1. Query H 2N O
Search as: As drawn ))
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2018-07-09 15:57:53
Reaxys ID 3287271 View in Reaxys
1/3 CAS Registry Number: 15873-23-1 Chemical Name: 2-(2,4,6-trimethoxyphenyl)ethanamine; 2,4,6-Trimethoxyphenethylamine; 2,4,6-trimethoxy-phenethylamine; 2,4,6-Trimethoxy-phenaethylamin Linear Structure Formula: C11H17NO3 Molecular Formula: C11H17NO3 Molecular Weight: 211.261 Type of Substance: isocyclic InChI Key: CGUNKAXAEZSOFA-UHFFFAOYSA-N Note:
O H 2N O
O
Substance Label (1) Label References 2,4,6-TMPEA
Bailey, Keith; Legault, Donald; Organic Magnetic Resonance; vol. 21; nb. 6; (1983); p. 391 - 396, View in Reaxys
Druglikeness (1) 1 of 1
LogP
1.047
H Bond Donors
1
H Bond Acceptors
1
Rotatable Bonds
5
TPSA
53.71
Lipinski Number
4
Veber Number
2
Conformation (1) Object of Investiga- References tion Conformation
Bailey, Keith; Legault, Donald; Organic Magnetic Resonance; vol. 21; nb. 6; (1983); p. 391 - 396, View in Reaxys
NMR Spectroscopy (1) 1 of 1
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectroscopy)
CDCl3
Bailey, Keith; Legault, Donald; Organic Magnetic Resonance; vol. 21; nb. 6; (1983); p. 391 - 396, View in Reaxys Medchem (1) 1 of 1
Bioassay Category
In Vivo (Animal models)
Bioassay Name
In vivo Measurement
Bioassay Details
Effect : |metabolic Bioassay : body weight: 150-200 g; no food; water ab libitium in vivo; excretion in urine
Biological Species/NCBI ID
rat
Substance RN
3287271View in Reaxys
Substance Name
2,4,6-TMPEA
Substance Route of Adm.
intraperitoneal administration
Measurement Parameter
qualitative
Qualitative value
NA
Measurement pX
1
Goodwin; Ruthven; Sandler; Xenobiotica; vol. 24; nb. 2; (1994); p. 129 - 141, View in Reaxys
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2018-07-09 15:57:53
Reaxys ID 3727256 View in Reaxys
2/3 CAS Registry Number: 3166-90-3 Chemical Name: 2,4,6-trimethoxy-phenethylamine; hydrochloride; 2,4,6-Trimethoxy-phenaethylamin; Hydrochlorid Linear Structure Formula: C11H17NO3*ClH Molecular Formula: C11H17NO3*ClH Molecular Weight: 247.722 Type of Substance: isocyclic InChI Key: MEZFMRZBYCEOHW-UHFFFAOYSA-N Note:
O H 2N O
Cl
H
O
Substance Label (1) Label References 2,4,6-TMPEA*HCl Bailey, Keith; Legault, Donald; Organic Magnetic Resonance; vol. 21; nb. 6; (1983); p. 391 - 396, View in Reaxys Druglikeness (1) 1 of 1
LogP
1.559
H Bond Donors
1
H Bond Acceptors
1
Rotatable Bonds
5
TPSA
53.71
Lipinski Number
4
Veber Number
2
Melting Point (1) 1 of 1
Melting Point [°C]
234 - 235
Solvent (Melting Point)
methanol; ethyl acetate
Benington et al.; Journal of Organic Chemistry; vol. 19; (1954); p. 11,14, View in Reaxys NMR Spectroscopy (1) 1 of 1
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectroscopy)
D2O
Bailey, Keith; Legault, Donald; Organic Magnetic Resonance; vol. 21; nb. 6; (1983); p. 391 - 396, View in Reaxys Medchem (2) 1 of 2
Target Name
Amine oxidase [Leporidae]
Target Synonyms
amine oxidase
Target, Subunit, Species
Amine oxidase [Leporidae]
Target Mutant/Chimera Details
Amine oxidase [Leporidae]:Wild
Target Species (Bioactivity)
Leporidae
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Percent deamination of compound (0.005 M ) by amine oxidase from rabbit liver was determined with using 0.05 M semicarbazide upon incubation for 1 h at 37 degree C
Biological Species/NCBI ID
Leporidae
Organs/Tissues
liver
Substance RN
3727256View in Reaxys
Measurement Parameter
Activity
Unit
%
Copyright © 2018 Elsevier Life Sciences IP Limited except certain content provided by third parties. Reaxys is a trademark of Elsevier Life Sciences IP Limited.
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2 of 2
Measurement Object
Percent deamination
Qualitative value
=
Quantitative value
0
Concomitants: Compound name
Semicarbazide (0.05 M)
Concomitants: Compound role
COM
Target Name
Amine oxidase [Leporidae]
Target Synonyms
amine oxidase
Target, Subunit, Species
Amine oxidase [Leporidae]
Target Mutant/Chimera Details
Amine oxidase [Leporidae]:Wild
Target Species (Bioactivity)
Leporidae
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Percent deamination of compound (0.005 M ) by amine oxidase from rabbit liver was determined without using semicarbazide upon incubation for 1 h at 37 degree C
Biological Species/NCBI ID
Leporidae
Organs/Tissues
liver
Substance RN
3727256View in Reaxys
Measurement Parameter
Activity
Unit
%
Measurement Object
Percent deamination
Qualitative value
=
Quantitative value
0
Reaxys ID 3873321 View in Reaxys
3/3 O
O
O
Chemical Name: 2,4,6-trimethoxy-phenethylamine; picrate; 2,4,6Trimethoxy-phenaethylamin; Picrat Linear Structure Formula: C11H17NO3*C6H3N3O7 Molecular Formula: C6H3N3O7*C11H17NO3 Molecular Weight: 440.367 Type of Substance: isocyclic InChI Key: BBTYBZKVIQUVEM-UHFFFAOYSA-N Note:
N
H 2N
O O
HO
N O
O
O
N O
Druglikeness (1) 1 of 1
H Bond Donors
2
H Bond Acceptors
1
Rotatable Bonds
8
TPSA
211.4
Lipinski Number
3
Veber Number
1
Melting Point (1) 1 of 1
Melting Point [°C]
204 - 205
Solvent (Melting Point)
ethanol
Copyright Š 2018 Elsevier Life Sciences IP Limited except certain content provided by third parties. Reaxys is a trademark of Elsevier Life Sciences IP Limited.
4/5
2018-07-09 15:57:53
Benington et al.; Journal of Organic Chemistry; vol. 19; (1954); p. 11,14, View in Reaxys
Copyright Š 2018 Elsevier Life Sciences IP Limited except certain content provided by third parties. Reaxys is a trademark of Elsevier Life Sciences IP Limited.
5/5
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