2-amino-3-chloropropanoic acid

• ChemBase ID: 132180
• Molecular Formular: C3H6ClNO2
• Molecular Mass: 123.53824
• Monoisotopic Mass: 123.00870612
• SMILES: C(C(C(=O)O)N)Cl
• 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-chloropropanoic acid
• IUPAC Traditional name: 2-amino-3-chloropropanoic acid
• Synonyms: β-Chloro-DL-alanine

Database IDs

• CAS Number: 13215-35-5
• MDL Number: MFCD00069581
• PubChem SID: 162226457
• PubChem CID: 78

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

Safety Information

• 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