chempirical

3-Amino-3-(3-chlorophenyl)propanoic acid

C9H10ClNO2CAS 68208-21-9199.63 g/mol

Open in Covalent MOL file
H2NOHOCl
Aryl halideCarboxylic acidPrimary amine

Properties

Molecular formula
C9H10ClNO2
Molar mass
199.63 g/mol
Exact mass
199.0400 Da
logP
1.81Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
3

Identifiers

CAS number
68208-21-9
SMILES
NC(CC(=O)O)c1cccc(Cl)c1
InChIKey
LIDRHPCWOYOBIZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H10ClNO2/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)

Weigh it out

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

Names and synonyms

3 names
  • Benzenepropanoic acid, β-amino-3-chloro-
  • β-Amino-3-chlorobenzenepropanoic acid
  • 3-Amino-3-(3-chloro-phenyl)-propionic acid

Work with 3-Amino-3-(3-chlorophenyl)propanoic 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-Amino-3-fluorobenzenepropanoic acid117391-51-269 % similar Dl-beta-(3-bromophenyl)alanine117391-50-168 % similar (+)-3-Amino-3-phenylpropanoic acid13921-90-967 % similar (-)-3-Amino-3-phenylpropanoic acid40856-44-867 % similar 3-Amino-3-(3,4-dichloro-phenyl)-propionic acid117391-57-865 % similar 3-Amino-3-(3-methoxyphenyl)propionic acid68208-19-563 % similar (3R)-3-Amino-3-phenylpropanoic acid hydrochloride83649-48-362 % similar β-Amino-3-nitrobenzenepropanoic acid5678-47-761 % similar

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

Same formula

2-Chloro-L-phenylalanine103616-89-3 (S)-3-Amino-3-(4-chloro-phenyl)-propionic acid131690-60-3 (βR)-β-Amino-4-chlorobenzenepropanoic acid131690-61-4 (2R)-2-Amino-3-(4-chlorophenyl)propanoic acid14091-08-8 Methyl (αS)-α-amino-2-chlorobenzeneacetate141109-14-0 Methyl (αR)-α-amino-2-chlorobenzeneacetate141109-16-2 4-Chloro-L-phenylalanine14173-39-8 2-Chloro-N-(4-methoxyphenyl)acetamide22303-36-2

Elsewhere

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