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

• ChemBase ID: 230851
• Molecular Formular: C10H10ClNO3
• Molecular Mass: 227.6443
• Monoisotopic Mass: 227.03492087
• SMILES: C(=O)(c1c(Cl)cccc1)NC(C(=O)O)C
• Canonical SMILES: OC(=O)C(NC(=O)c1ccccc1Cl)C
• InChI: InChI=1S/C10H10ClNO3/c1-6(10(14)15)12-9(13)7-4-2-3-5-8(7)11/h2-6H,1H3,(H,12,13)(H,14,15)
• InChIKey: SFHWUYGTNAGDHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00706945
• PubChem SID: 164286761
• PubChem CID: 2787609

CALCULATED PROPERTIES

• Acid pKa: 3.2997458
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4847481
• LogD (pH = 7.4): -1.7278018
• Log P: 1.6983544
• Molar Refractivity: 55.4164 cm^3
• Polarizability: 21.184958 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 1.267

Product Information

• Purity: 95%