3-Amino-3-(3,4-dichloro-phenyl)-propionic acid

C₉H₉Cl₂NO₂CAS 117391-57-8234.08 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Primary amine

Properties

Molecular formula: C₉H₉Cl₂NO₂
Molar mass: 234.08 g/mol
Exact mass: 233.0010 Da
logP: 2.47Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 3

Identifiers

CAS number

117391-57-8

SMILES

C1=CC(=C(C=C1C(CC(=O)O)N)Cl)Cl

InChIKey

ACJWNKAQMZQVBW-UHFFFAOYSA-N

InChI

InChI=1S/C9H9Cl2NO2/c10-6-2-1-5(3-7(6)11)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)

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Names and synonyms

1 names

3-Amino-3-(3,4-dichlorophenyl)propanoic acid

Work with 3-Amino-3-(3,4-dichloro-phenyl)-propionic 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

(S)-3-Amino-3-(4-chloro-phenyl)-propionic acid131690-60-366 % similar (βR)-β-Amino-4-chlorobenzenepropanoic acid131690-61-466 % similar (R)-3-Amino-3-(3-chlorophenyl)propanoic acid262429-49-265 % similar 3-Amino-3-(3-chlorophenyl)propanoic acid68208-21-965 % similar β-Amino-2-chlorobenzenepropanoic acid68208-20-863 % similar β-Amino-3-fluorobenzenepropanoic acid117391-51-261 % similar Dl-beta-(3-bromophenyl)alanine117391-50-160 % similar (βR)-β-Amino-3,4-dichlorobenzenebutanoic acid269396-55-660 % similar

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

Same formula

2,4-Dichloro-D-phenylalanine114872-98-9 3,4-Dichloro-D-phenylalanine52794-98-6 3,4-Dichloro-L-phenylalanine52794-99-7

Elsewhere

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