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

C₉H₁₀ClNO₂CAS 262429-49-2199.63 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
Melting point: 230–233 °C
logP: 1.81Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 3
Stereocentres: Rin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

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

Identifiers

CAS number

262429-49-2

SMILES

N[C@H](CC(=O)O)c1cccc(Cl)c1

InChIKey

LIDRHPCWOYOBIZ-MRVPVSSYSA-N

InChI

InChI=1S/C9H10ClNO2/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m1/s1

Weigh it out

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

Names and synonyms

5 names

Benzenepropanoic acid, β-amino-3-chloro-, (βR)-
(βR)-β-Amino-3-chlorobenzenepropanoic acid
(R)-3-Amino-3-(3-chlorophenyl)propionic acid
(r)-3-(3-Chlorophenyl)-β-alanine
(3R)-3-Amino-3-(3-chlorophenyl)propanoic acid

Work with (R)-3-Amino-3-(3-chlorophenyl)propanoic 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.

3-Amino-3-(3-chlorophenyl)propanoic acid68208-21-9Stereo not defined

Similar compounds

β-Amino-3-fluorobenzenepropanoic acid117391-51-269 % similar Dl-beta-(3-bromophenyl)alanine117391-50-168 % similar (S)-3-Amino-3-(3-bromo-phenyl)-propionic acid275826-35-268 % similar 3-Amino-3-(3-methylphenyl)propanoic acid68208-17-368 % similar (+)-3-Amino-3-phenylpropanoic acid13921-90-967 % similar (-)-3-Amino-3-phenylpropanoic acid40856-44-867 % similar DL-β-Phenylalanine614-19-767 % similar 3-Amino-3-(3,4-dichloro-phenyl)-propionic acid117391-57-865 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-Chloro-L-phenylalanine103616-89-3 (S)-3-Amino-3-(4-chloro-phenyl)-propionic acid131690-60-3 (βR)-β-Amino-4-chlorobenzenepropanoic acid131690-61-4 (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 3-Amino-3-(4-chlorophenyl)propionic acid19947-39-8

Elsewhere

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