chempirical

β-Amino-2-chlorobenzenepropanoic acid

C9H10ClNO2CAS 68208-20-8199.63 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
Melting point
245 °C (decomposes)
logP
1.81Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
3

Identifiers

CAS number
68208-20-8
SMILES
NC(CC(=O)O)c1ccccc1Cl
InChIKey
NXXFYRJVRISCCP-UHFFFAOYSA-N
InChI
InChI=1S/C9H10ClNO2/c10-7-4-2-1-3-6(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

5 names
  • Benzenepropanoic acid, β-amino-2-chloro-
  • NSC 45727
  • 3-Amino-3-(2-chlorophenyl)propanoic acid
  • 3-Amino-3-(2-chloro-phenyl)-propionic acid
  • 3-Amino-3-(2-chlorophenyl)propanoicacid

Work with β-Amino-2-chlorobenzenepropanoic 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

3-Amino-3-(3,4-dichloro-phenyl)-propionic acid117391-57-863 % similar (+)-3-Amino-3-phenylpropanoic acid13921-90-959 % similar (-)-3-Amino-3-phenylpropanoic acid40856-44-859 % similar (βS)-β-Amino-2-chlorobenzenebutanoic acid270596-36-659 % similar 3-Amino-3-(3-chlorophenyl)propanoic acid68208-21-959 % similar β-Amino-2-nitrobenzenepropanoic acid5678-48-857 % similar (αS)-α-Amino-2-chlorobenzeneacetic acid141315-50-656 % similar (3R)-3-Amino-3-phenylpropanoic acid hydrochloride83649-48-355 % 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

PubChem CAS Common Chemistry NIST WebBook