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

C10H12ClNO2CAS 270596-41-3213.66 g/mol

Open in Covalent MOL file
H2NOHOCl
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
270596-41-3
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

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

Names and synonyms

4 names
  • Benzenebutanoic acid, β-amino-4-chloro-, (βS)-
  • (S)-3-Amino-4-(4-chlorophenyl)butanoic acid
  • (3S)-3-Amino-4-(4-chlorophenyl)butanoic acid
  • (betaS)-beta-Amino-4-chlorobenzenebutanoic acid

Work with (βS)-β-Amino-4-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

Similar compounds

β-Aminobenzenebutanoic acid15099-85-169 % similar (βR)-β-Amino-3,4-dichlorobenzenebutanoic acid269396-55-667 % similar (βS)-β-Amino-3,4-dichlorobenzenebutanoic acid270063-50-867 % similar (S)-3-Amino-4-(3-chlorophenyl)butanoic acid hydrochloride270596-38-866 % similar (βS)-β-Amino-2,4-dichlorobenzenebutanoic acid270063-47-363 % similar (S)-3-Amino-4-phenylbutyric acid hydrochloride138165-77-263 % similar (3R)-3-Amino-4-phenylbutanoic acid hydrochloride145149-50-463 % similar (R)-3-Amino-4-(p-tolyl)butanoic acid hydrochloride177839-85-963 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Chlorpropham101-21-3 Baclofen1134-47-0 (βS)-β-Amino-2-chlorobenzenebutanoic acid270596-36-6 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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