2-(2-chloroacetamido)propanoic acid

• ChemBase ID: 45665
• Molecular Formular: C5H8ClNO3
• Molecular Mass: 165.57492
• Monoisotopic Mass: 165.0192708
• SMILES: C(=O)(C(NC(=O)CCl)C)O
• Canonical SMILES: CC(C(=O)O)NC(=O)CCl
• InChI: InChI=1S/C5H8ClNO3/c1-3(5(9)10)7-4(8)2-6/h3H,2H2,1H3,(H,7,8)(H,9,10)
• InChIKey: HTAQFYLADZNZHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1190-32-5
• MDL Number: MFCD00020401
• PubChem SID: 162050428
• PubChem CID: 102573

CALCULATED PROPERTIES

• Acid pKa: 3.4927814
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2211313
• LogD (pH = 7.4): -3.6000252
• Log P: -0.2225209
• Molar Refractivity: 34.6943 cm^3
• Polarizability: 13.734634 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 0.235

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%