2-[(3-methylphenyl)formamido]propanoic acid

• ChemBase ID: 234542
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(=O)(NC(C(=O)O)C)c1cc(ccc1)C
• Canonical SMILES: OC(=O)C(NC(=O)c1cccc(c1)C)C
• InChI: InChI=1S/C11H13NO3/c1-7-4-3-5-9(6-7)10(13)12-8(2)11(14)15/h3-6,8H,1-2H3,(H,12,13)(H,14,15)
• InChIKey: KPDBSQWRBLPDJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methylphenyl)formamido]propanoic acid
• IUPAC Traditional name: 2-[(3-methylphenyl)formamido]propanoic acid
• Synonyms: 2-[(3-methylbenzoyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD00847719
• PubChem SID: 164290452
• PubChem CID: 3835305

CALCULATED PROPERTIES

• Acid pKa: 3.7941093
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.100165695
• LogD (pH = 7.4): -1.6573521
• Log P: 1.6077311
• Molar Refractivity: 55.6528 cm^3
• Polarizability: 20.99115 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 1.682

Product Information

• Purity: 95%