2-amino-3-chloro(2H3)propanoic acid

• ChemBase ID: 164030
• Molecular Formular: C3H6ClNO2
• Molecular Mass: 123.53824
• Monoisotopic Mass: 123.00870612
• SMILES: ClCC(C(=O)O)N
• Canonical SMILES: NC(C(=O)O)CCl
• InChI: InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)
• InChIKey: ASBJGPTTYPEMLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-chloro(^2H₃)propanoic acid
• IUPAC Traditional name: 2-amino-3-chloro(^2H₃)propanoic acid
• Synonyms: 3-Chloro-DL-alanine-d3; 3-Chloroalanine-d3; DL-3-Chloroalanine-d3; β-Chloro-DL-alanine-d3; β-Chloroalanine-d3; β-Chloro-DL-alanine-d3

Database IDs

• PubChem SID: 162258165
• PubChem CID: 71314662

CALCULATED PROPERTIES

• Acid pKa: 1.7038734
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5330448
• LogD (pH = 7.4): -2.5628076
• Log P: -2.5328991
• Molar Refractivity: 25.092 cm^3
• Polarizability: 10.287244 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Yellow Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C364192

Labelled β-Chloro-DL-alanine (C364190). Antibacterial agent. Enzyme inhibitor.

REFERENCES

• Heaton M P. et al.; Biochem. Biophyis. Res. Co. 149, 576 (1987)
• Whalen W A. et al.; J. Bacteriol. 164, 839 (1984)