Benzeneacetic acid, α-hydroxy-, (αR)-(1R,2S)-compd. with 2-(3,4-difluorophenyl)cyclopropanamine (1:1)

C17H17F2NO3CAS 376608-71-8321.32 g/mol

Open in Covalent MOL file
H2NFFOHOHO
AlcoholAryl halideCarboxylic acidPrimary amine

Properties

Molecular formula
C17H17F2NO3
Molar mass
321.32 g/mol
Exact mass
321.1176 Da
logP
2.58Crippen estimate
Polar surface area
83.5 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
3
Stereocentres
R, S, Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 12 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number
376608-71-8
SMILES
N[C@@H]1C[C@H]1c1ccc(F)c(F)c1.O=C(O)[C@H](O)c1ccccc1
InChIKey
GUESUQPLVFMJIT-KLTOLQSASA-N
InChI
InChI=1S/C9H9F2N.C8H8O3/c10-7-2-1-5(3-8(7)11)6-4-9(6)12;9-7(8(10)11)6-4-2-1-3-5-6/h1-3,6,9H,4,12H2;1-5,7,9H,(H,10,11)/t6-,9+;7-/m01/s1

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Names and synonyms

1 names
  • Benzeneacetic acid, α-hydroxy-, (αR)-, compd. with (1R,2S)-2-(3,4-difluorophenyl)cyclopropanamine (1:1)

Work with Benzeneacetic acid, α-hydroxy-, (αR)-(1R,2S)-compd. with 2-(3,4-difluorophenyl)cyclopropanamine (1:1)

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Mandelic acid90-64-2Free acid, stereo not defined Mandelic acid611-72-3Free acid, stereo not defined (-)-Mandelic acid611-71-2Free acid (S)-Mandelic acid17199-29-0Free acid, enantiomer (1R,2S)-2-(3,4-Difluorophenyl)cyclopropanamine220352-38-5Free base Methenamine mandelate587-23-5Salt, stereo not defined (1R Trans)-2-(3,4-difluorophenyl)cyclopropane amine1156491-10-9Salt Cyclopropanamine,2-(3,4-difluorophenyl)-(1R,2S) -(2R,3R)-2,3-dihydroxybutanedioate (1:1)220352-39-6Salt

Similar compounds

2-(3,4-Difluorophenyl)-2-hydroxyacetic acid132741-29-862 % similar (1R,2R)-2-(3,4-Difluorophenyl)cyclopropanecarboxylic acid220352-36-355 % similar 4-Fluoromandelic acid395-33-546 % similar 3,4-Difluoro-L-phenylalanine31105-90-543 % similar Dl-3,4-difluorophenylalanine32133-36-143 % similar Tranylcypromine155-09-942 % similar 2,6-Difluoromandelic acid207981-50-842 % similar 4-Hydroxymandelic acid1198-84-142 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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