(βR)-β-Amino-4-chlorobenzenepropanoic acid

C₉H₁₀ClNO₂CAS 131690-61-4199.63 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: 241–244 °C (sublimes)
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 2 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

131690-61-4

SMILES

N[C@H](CC(=O)O)c1ccc(Cl)cc1

InChIKey

BXGDBHAMTMMNTO-MRVPVSSYSA-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)/t8-/m1/s1

Weigh it out

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

Names and synonyms

6 names

Benzenepropanoic acid, β-amino-4-chloro-, (βR)-
Benzenepropanoic acid, β-amino-4-chloro-, (R)-
(R)-3-Amino-3-(4-chlorophenyl)propanoic acid
(3R)-3-Azaniumyl-3-(4-chlorophenyl)propanoate
(3R)-3-Amino-3-(4-chlorophenyl)propanoic acid
(betaR)-beta-Amino-4-chlorobenzenepropanoic acid

Work with (βR)-β-Amino-4-chlorobenzenepropanoic 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 acid131690-60-3Enantiomer 3-Amino-3-(4-chlorophenyl)propionic acid19947-39-8Stereo not defined

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

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