(2S)-2-Amino-2-(4-chlorophenyl)acetic acid

C₈H₈ClNO₂CAS 67336-19-0185.61 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Primary amine

Properties

Molecular formula: C₈H₈ClNO₂
Molar mass: 185.61 g/mol
Exact mass: 185.0244 Da
logP: 1.42Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 2
Stereocentres: Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

67336-19-0

SMILES

C1=CC(=CC=C1[C@@H](C(=O)O)N)Cl

InChIKey

QGJGBYXRJVIYGA-ZETCQYMHSA-N

InChI

InChI=1S/C8H8ClNO2/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)/t7-/m0/s1

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Names and synonyms

1 names

(S)-Amino-(4-chloro-phenyl)-acetic acid

Work with (2S)-2-Amino-2-(4-chlorophenyl)acetic acid

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.

α-Amino-4-chlorobenzeneacetic acid6212-33-5Stereo not defined α-Amino-4-chlorobenzeneacetic acid7292-70-8Stereo not defined

Similar compounds

D-P-Hydroxyphenylglycine22818-40-268 % similar Oxfenicine32462-30-968 % similar 4-Hydroxyphenylglycine938-97-668 % similar 2-Amino-2-(3-chlorophenyl)acetic acid7292-71-968 % similar Phenylglycine2835-06-565 % similar L-Phenylglycine2935-35-565 % similar DL-Phenylglycine69-91-065 % similar (-)-Phenylglycine875-74-165 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-(2-Chlorophenyl)glycine141196-64-7 (2S)-2-Amino-2-(2-chlorophenyl)acetic acid141315-50-6 Ethyl chloronicotinate1452-94-4 2-Amino-5-chloro-3-methylbenzoic acid20776-67-4 Ethyl 6-chloropicolinate21190-89-6 Methyl 2-Chloro-6-methylisonicotinate3998-90-1 Methyl 3-amino-4-chlorobenzoate40872-87-5 Methyl-5-amino-2-chlorobenzoate42122-75-8

Elsewhere

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