(βS)-β-Amino-2-chlorobenzenebutanoic acid

C₁₀H₁₂ClNO₂CAS 270596-36-6213.66 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

270596-36-6

SMILES

N[C@H](CC(=O)O)Cc1ccccc1Cl

InChIKey

URIOIHMVAXZFMB-QMMMGPOBSA-N

InChI

InChI=1S/C10H12ClNO2/c11-9-4-2-1-3-7(9)5-8(12)6-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m0/s1

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Names and synonyms

1 names

Benzenebutanoic acid, β-amino-2-chloro-, (βS)-

Work with (βS)-β-Amino-2-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-4-chlorobenzenebutanoic acid270596-41-3 1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acid hydrochloride41994-51-8 (-)-Baclofen69308-37-8

Elsewhere

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