(βR)-β-Amino-3,4-dichlorobenzenebutanoic acid

C10H11Cl2NO2CAS 269396-55-6248.10 g/mol

Open in Covalent MOL file
H2NOHOClCl
Aryl halideCarboxylic acidPrimary amine

Properties

Molecular formula
C10H11Cl2NO2
Molar mass
248.10 g/mol
Exact mass
247.0167 Da
logP
2.34Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
4
Stereocentres
Rin 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
269396-55-6
SMILES
N[C@@H](CC(=O)O)Cc1ccc(Cl)c(Cl)c1
InChIKey
MVUQWYZNNRALPX-SSDOTTSWSA-N
InChI
InChI=1S/C10H11Cl2NO2/c11-8-2-1-6(4-9(8)12)3-7(13)5-10(14)15/h1-2,4,7H,3,5,13H2,(H,14,15)/t7-/m1/s1

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

Names and synonyms

3 names
  • Benzenebutanoic acid, β-amino-3,4-dichloro-, (βR)-
  • (3R)-3-Amino-4-(3,4-dichlorophenyl)butanoic acid
  • (R)-3-Amino-4-(3,4-dichlorophenyl)butanoic acid

Work with (βR)-β-Amino-3,4-dichlorobenzenebutanoic 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.

(βS)-β-Amino-3,4-dichlorobenzenebutanoic acid270063-50-8Enantiomer

Similar compounds

(βS)-β-Amino-4-chlorobenzenebutanoic acid270596-41-367 % similar (βS)-β-Amino-2-chlorobenzenebutanoic acid270596-36-663 % similar (βS)-β-Amino-3-fluorobenzenebutanoic acid270596-50-462 % similar (S)-3-Amino-4-(3-chlorophenyl)butanoic acid hydrochloride270596-38-861 % similar 3,4-Dichlorophenylacetic acid5807-30-761 % similar (S)-3-Amino-4-(3-methylphenyl)butanoic acid hydrochloride270062-92-560 % similar 3-Amino-3-(3,4-dichloro-phenyl)-propionic acid117391-57-860 % similar 3,4-Dichloro-D-phenylalanine52794-98-660 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(βS)-β-Amino-2,4-dichlorobenzenebutanoic acid270063-47-3 tert-Butyl 2,6-dichloroisonicotinate75308-46-2

Elsewhere

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