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

C10H12ClNO2CAS 270596-36-6213.66 g/mol

Open in Covalent MOL file
NH2OOHCl
Aryl halideCarboxylic acidPrimary 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 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
4
Stereocentres
Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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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 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.

(R)-3-Amino-4-(2-chlorophenyl)butanoic acid hydrochloride268734-28-7Salt, enantiomer

Similar compounds

(βS)-β-Amino-2,4-dichlorobenzenebutanoic acid270063-47-373 % similar (βR)-β-Amino-1-naphthalenebutanoic acid269398-88-169 % similar (S)-3-Amino-4-(1-naphthyl)butanoic acid hydrochloride270063-00-864 % similar (βR)-β-Amino-3,4-dichlorobenzenebutanoic acid269396-55-663 % similar (βS)-β-Amino-3,4-dichlorobenzenebutanoic acid270063-50-863 % similar β-Aminobenzenebutanoic acid15099-85-161 % similar (S)-3-Amino-4-(2-fluorophenyl)butanoic acid hydrochloride246876-92-660 % similar o-Chlorophenylacetic acid2444-36-259 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Chlorpropham101-21-3 Baclofen1134-47-0 (βS)-β-Amino-4-chlorobenzenebutanoic acid270596-41-3 tert-Butyl 2-chloropyridine-4-carboxylate295349-62-1 1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acid hydrochloride41994-51-8 4-tert-Butyl-1-chloro-2-nitrobenzene58574-05-3 (S)-Baclofen66514-99-6 (-)-Baclofen69308-37-8

Elsewhere

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