2-[(4-chlorophenyl)formamido]propanoic acid

• ChemBase ID: 228342
• Molecular Formular: C10H10ClNO3
• Molecular Mass: 227.6443
• Monoisotopic Mass: 227.03492087
• SMILES: C(=O)(NC(C(=O)O)C)c1ccc(cc1)Cl
• Canonical SMILES: CC(C(=O)O)NC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H10ClNO3/c1-6(10(14)15)12-9(13)7-2-4-8(11)5-3-7/h2-6H,1H3,(H,12,13)(H,14,15)
• InChIKey: SSHYAHPMLSAGGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)formamido]propanoic acid
• IUPAC Traditional name: 2-[(4-chlorophenyl)formamido]propanoic acid
• Synonyms: 2-(4-Chloro-benzoylamino)-propionic acid

Database IDs

• MDL Number: MFCD00220131
• PubChem SID: 164284252
• PubChem CID: 2728755

CALCULATED PROPERTIES

• Log P: 1.6983544
• Molar Refractivity: 55.4164 cm^3
• Polarizability: 21.171848 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.285553
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.49821928
• LogD (pH = 7.4): -1.73077

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 2.097

Product Information

• Purity: 95%