2-[(4-chlorophenyl)formamido]-3-methylbutanoic acid

• ChemBase ID: 228357
• Molecular Formular: C12H14ClNO3
• Molecular Mass: 255.69746
• Monoisotopic Mass: 255.06622099
• SMILES: N(C(=O)c1ccc(cc1)Cl)C(C(=O)O)C(C)C
• Canonical SMILES: CC(C(C(=O)O)NC(=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C12H14ClNO3/c1-7(2)10(12(16)17)14-11(15)8-3-5-9(13)6-4-8/h3-7,10H,1-2H3,(H,14,15)(H,16,17)
• InChIKey: MKKHOWQSYIOOLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)formamido]-3-methylbutanoic acid
• IUPAC Traditional name: 2-[(4-chlorophenyl)formamido]-3-methylbutanoic acid
• Synonyms: 2-(4-Chloro-benzoylamino)-3-methyl-butyric acid

Database IDs

• CAS Number: 93709-63-8
• MDL Number: MFCD02914671
• PubChem SID: 164284267
• PubChem CID: 2770855

CALCULATED PROPERTIES

• Acid pKa: 3.525702
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.61885965
• LogD (pH = 7.4): -0.78171194
• Log P: 2.5858495
• Molar Refractivity: 64.412 cm^3
• Polarizability: 24.820286 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 3.025

Product Information

• Purity: 95%