3-(2-chloroacetamido)-3-phenylpropanoic acid

• ChemBase ID: 801298
• Molecular Formular: C11H12ClNO3
• Molecular Mass: 241.67088
• Monoisotopic Mass: 241.05057093
• SMILES: C(=O)(CC(c1ccccc1)NC(=O)CCl)O
• Canonical SMILES: ClCC(=O)NC(c1ccccc1)CC(=O)O
• InChI: InChI=1S/C11H12ClNO3/c12-7-10(14)13-9(6-11(15)16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)(H,15,16)
• InChIKey: HWOAOBZSOZZKBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroacetamido)-3-phenylpropanoic acid
• IUPAC Traditional name: 3-(2-chloroacetamido)-3-phenylpropanoic acid
• Synonyms: 3-[(CHLOROACETYL)AMINO]-3-PHENYLPROPANOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.305434
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.010509045
• LogD (pH = 7.4): -1.7290728
• Log P: 1.2299678
• Molar Refractivity: 59.1826 cm^3
• Polarizability: 23.151613 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%