(βS)-β-Amino-4-chlorobenzenebutanoic acid

C₁₀H₁₂ClNO₂CAS 270596-41-3213.66 g/mol

Open in Covalent MOL file

Alcohol Carboxylic Acid Halogen Primary Amine

Properties

Molecular formula: C₁₀H₁₂ClNO₂
Molar mass: 213.66 g/mol
Exact mass: 213.0557 Da
logP: 1.68Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 4

Identifiers

CAS number

270596-41-3

SMILES

N[C@H](CC(=O)O)Cc1ccc(Cl)cc1

InChIKey

LCYHDQUYYVDIPY-VIFPVBQESA-N

InChI

InChI=1S/C10H12ClNO2/c11-8-3-1-7(2-4-8)5-9(12)6-10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/s1

Weigh it out

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

Names and synonyms

3 names

Benzenebutanoic acid, β-amino-4-chloro-, (βS)-
(S)-3-Amino-4-(4-chlorophenyl)butanoic acid
(3S)-3-Amino-4-(4-chlorophenyl)butanoic acid

Work with (βS)-β-Amino-4-chlorobenzenebutanoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Same formula

Chlorpropham101-21-3 Baclofen1134-47-0 (βS)-β-Amino-2-chlorobenzenebutanoic acid270596-36-6 1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acid hydrochloride41994-51-8 (-)-Baclofen69308-37-8

Elsewhere

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