Query Query
Results
Date
1 substances in Reaxys
2018-07-05 22h:07m:20s (UTC)
O F H N
F
1. Query
F O
O
Search as: As drawn ))
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Reaxys ID 8696439 View in Reaxys
1/1 CAS Registry Number: 187389-19-1 Chemical Name: N-trifluoroacetyl-2-(2,5-dimethoxyphenyl)-1-aminoethane Linear Structure Formula: C12H14F3NO3 Molecular Formula: C12H14F3NO3 Molecular Weight: 277.243 Type of Substance: isocyclic InChI Key: VJHIWEPSKXAYAB-UHFFFAOYSA-N Note:
O F H N
F F O
O
Substance Label (1) Label References 28
Dowd; Herrick-Davis; Egan; DuPre; Smith; Teitler; Glennon; Journal of Medicinal Chemistry; vol. 43; nb. 16; (2000); p. 3074 - 3084, View in Reaxys
Druglikeness (1) 1 of 1
LogP
2.107
H Bond Donors
1
H Bond Acceptors
2
Rotatable Bonds
7
TPSA
47.56
Lipinski Number
4
Veber Number
2
Melting Point (1) 1 of 1
Melting Point [°C]
56 - 57
Dowd; Herrick-Davis; Egan; DuPre; Smith; Teitler; Glennon; Journal of Medicinal Chemistry; vol. 43; nb. 16; (2000); p. 3074 - 3084, View in Reaxys NMR Spectroscopy (1) 1 of 1
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
CDCl3
Frequency (NMR Spectro- 300 scopy) [MHz] Dowd; Herrick-Davis; Egan; DuPre; Smith; Teitler; Glennon; Journal of Medicinal Chemistry; vol. 43; nb. 16; (2000); p. 3074 - 3084, View in Reaxys IR Spectroscopy (1) 1 of 1
Description (IR Spectroscopy)
Bands
Solvent (IR Spectroscopy)
film
Dowd; Herrick-Davis; Egan; DuPre; Smith; Teitler; Glennon; Journal of Medicinal Chemistry; vol. 43; nb. 16; (2000); p. 3074 - 3084, View in Reaxys Medchem (1) 1 of 1
Target Name
melatonin receptor [chicken]
Target Synonyms
melatonin receptor
Target, Subunit, Species
melatonin receptor [chicken]
Target Mutant/Chimera Details
melatonin receptor [chicken]:Wild
Target Species (Bioactivity)
chicken
Target Transfection
Non Transfected
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Bioassay Category
In Vitro (Efficacy)
Bioassay Name
Binding
Biological Species/NCBI ID
chicken
Organs/Tissues
brain
Substance RN
8696439View in Reaxys
Substance Name
39
Measurement Parameter
pKi
Quantitative value
6.94
Measurement pX
6.94
Concomitants: Compound RN
7303776; 6602171
Concomitants: Compound name
[125I]-2-Iodomelatonin; 2-Iodomelatonin
Concomitants: Compound role
RAD; NSB
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.
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