3-[(3-methylphenyl)carbamoyl]propanoic acid

• ChemBase ID: 33112
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(=O)(Nc1cc(ccc1)C)CCC(=O)O
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC(=O)O
• InChI: InChI=1S/C11H13NO3/c1-8-3-2-4-9(7-8)12-10(13)5-6-11(14)15/h2-4,7H,5-6H2,1H3,(H,12,13)(H,14,15)
• InChIKey: VRJAEQGSNATVEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-methylphenyl)carbamoyl]propanoic acid
• IUPAC Traditional name: succinanilic acid, 3-methyl-
• Synonyms: 4-[(3-Methylphenyl)amino]-4-oxobutanoic acid

Database IDs

• CAS Number: 62134-48-9
• MDL Number: MFCD00029835
• PubChem SID: 160996419
• PubChem CID: 763244

CALCULATED PROPERTIES

• Acid pKa: 4.393881
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.41200843
• LogD (pH = 7.4): -1.3434718
• Log P: 1.5492404
• Molar Refractivity: 56.8555 cm^3
• Polarizability: 21.190453 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false