2-amino-3-chloropropanoic acid hydrochloride

• ChemBase ID: 72210
• Molecular Formular: C3H7Cl2NO2
• Molecular Mass: 159.99918
• Monoisotopic Mass: 158.98538383
• SMILES: ClCC(N)C(=O)O.Cl
• Canonical SMILES: NC(C(=O)O)CCl.Cl
• InChI: InChI=1S/C3H6ClNO2.ClH/c4-1-2(5)3(6)7;/h2H,1,5H2,(H,6,7);1H
• InChIKey: IENJPSDBNBGIEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-chloropropanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-3-chloropropanoic acid hydrochloride
• Synonyms: 3-Chloroalanine hydrochloride; 3-Chloro-DL-alanine Hydrochloride; 3-Chloroalanine Hydrochloride; DL-3-Chloroalanine Hydrochloride; β-Chloro-DL-alanine Hydrochloride; β-Chloroalanine Hydrochloride; β-Chloro-DL-alanine Hydrochloride; β-Chloro-DL-alanine hydrochloride

Database IDs

• CAS Number: 13215-35-5; 35401-46-8
• MDL Number: MFCD00066125; MFCD00069581
• PubChem SID: 162037324
• PubChem CID: 16219123

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: 10.291165 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Light Yellow Solid

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

DETAILS

Toronto Research Chemicals - 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)