chempirical

(R)-3-Amino-4-(2-chlorophenyl)butanoic acid hydrochloride

C10H13Cl2NO2CAS 268734-28-7250.12 g/mol

Open in Covalent MOL file
OHOH2NClHCl
Aryl halideCarboxylic acidPrimary amine

Properties

Molecular formula
C10H13Cl2NO2
Molar mass
250.12 g/mol
Exact mass
249.0323 Da
logP
2.11Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
4
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
268734-28-7
SMILES
C1=CC=C(C(=C1)C[C@H](CC(=O)O)N)Cl.Cl
InChIKey
POAZZXSNVUMPBP-DDWIOCJRSA-N
InChI
InChI=1S/C10H12ClNO2.ClH/c11-9-4-2-1-3-7(9)5-8(12)6-10(13)14;/h1-4,8H,5-6,12H2,(H,13,14);1H/t8-;/m1./s1

Weigh it out

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

Work with (R)-3-Amino-4-(2-chlorophenyl)butanoic acid hydrochloride

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.

(βS)-β-Amino-2-chlorobenzenebutanoic acid270596-36-6Free base, enantiomer

Similar compounds

(S)-3-Amino-4-(1-naphthyl)butanoic acid hydrochloride270063-00-871 % similar (S)-3-Amino-4-(2-fluorophenyl)butanoic acid hydrochloride246876-92-667 % similar (βS)-β-Amino-2,4-dichlorobenzenebutanoic acid270063-47-367 % similar (βR)-β-Amino-1-naphthalenebutanoic acid269398-88-164 % similar (S)-3-Amino-4-phenylbutyric acid hydrochloride138165-77-263 % similar (3R)-3-Amino-4-phenylbutanoic acid hydrochloride145149-50-463 % similar (βR)-β-Amino-3,4-dichlorobenzenebutanoic acid269396-55-659 % similar (βS)-β-Amino-3,4-dichlorobenzenebutanoic acid270063-50-859 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

DL-(p-Chlorophenyl)alanine methyl ester hydrochloride14173-40-1 (S)-3-Amino-4-(3-chlorophenyl)butanoic acid hydrochloride270596-38-8 4-Chloro-D-phenylalanine methyl ester hydrochloride33965-47-8

Elsewhere

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