3-(2-chloroacetamido)propanoic acid

• ChemBase ID: 45672
• Molecular Formular: C5H8ClNO3
• Molecular Mass: 165.57492
• Monoisotopic Mass: 165.0192708
• SMILES: C(=O)(CCNC(=O)CCl)O
• Canonical SMILES: OC(=O)CCNC(=O)CCl
• InChI: InChI=1S/C5H8ClNO3/c6-3-4(8)7-2-1-5(9)10/h1-3H2,(H,7,8)(H,9,10)
• InChIKey: BEJUGFDJTBNLPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroacetamido)propanoic acid
• IUPAC Traditional name: 3-(2-chloroacetamido)propanoic acid
• Synonyms: 3-(2-chloroacetamido)propanoic acid; N-(2-Chloroacetyl)-beta-alanine; 3-[(2-chloroacetyl)amino]propanoic acid

Database IDs

• CAS Number: 4596-38-7
• MDL Number: MFCD00045938
• PubChem SID: 162050435
• PubChem CID: 2795112

CALCULATED PROPERTIES

• Acid pKa: 3.9459474
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1157134
• LogD (pH = 7.4): -3.7435217
• Log P: -0.5542724
• Molar Refractivity: 34.8998 cm^3
• Polarizability: 13.734634 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%