3-Amino-3-(4-chlorophenyl)propionic acid

C₉H₁₀ClNO₂CAS 19947-39-8199.63 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Primary amine

Properties

Molecular formula: C₉H₁₀ClNO₂
Molar mass: 199.63 g/mol
Exact mass: 199.0400 Da
logP: 1.81Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 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

19947-39-8

SMILES

C1=CC(=CC=C1C(CC(=O)O)N)Cl

InChIKey

BXGDBHAMTMMNTO-UHFFFAOYSA-N

InChI

InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

3-Amino-3-(4-chlorophenyl)propanoic acid

Work with 3-Amino-3-(4-chlorophenyl)propionic 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.

(S)-3-Amino-3-(4-chloro-phenyl)-propionic acid131690-60-3Defined stereoisomer (βR)-β-Amino-4-chlorobenzenepropanoic acid131690-61-4Defined stereoisomer

Similar compounds

(R)-3-Amino-3-(3-chlorophenyl)propanoic acid262429-49-270 % similar 3-Amino-3-(3-chlorophenyl)propanoic acid68208-21-970 % similar (+)-3-Amino-3-phenylpropanoic acid13921-90-968 % similar 3-(4-Chlorophenyl) glutarate35271-74-068 % similar (-)-3-Amino-3-phenylpropanoic acid40856-44-868 % similar DL-β-Phenylalanine614-19-768 % similar (R)-3-Amino-3-(4-fluorophenyl)-propionic acid151911-23-867 % similar (3S)-3-Amino-3-(4-fluorophenyl)propanoic acid151911-33-067 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Chloro-L-phenylalanine103616-89-3 (2R)-2-Amino-3-(4-chlorophenyl)propanoic acid14091-08-8 Methyl (alphaS)-alpha-amino-2-chlorobenzeneacetate141109-14-0 Methyl (2R)-2-amino-2-(2-chlorophenyl)acetate141109-16-2 4-Chloro-L-phenylalanine14173-39-8 2-Chloro-N-(4-methoxyphenyl)acetamide22303-36-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook