3-[(2,4-dimethylphenyl)carbamoyl]propanoic acid

• ChemBase ID: 113220
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: N(c1c(cc(cc1)C)C)C(=O)CCC(=O)O
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CCC(=O)O
• InChI: InChI=1S/C12H15NO3/c1-8-3-4-10(9(2)7-8)13-11(14)5-6-12(15)16/h3-4,7H,5-6H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: HQTDVYMOUQKBBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,4-dimethylphenyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(2,4-dimethylphenyl)carbamoyl]propanoic acid
• Synonyms: N-(2,4-Dimethyl-phenyl)-succinamic acid

Database IDs

• CAS Number: 76475-63-3
• MDL Number: MFCD00029826
• PubChem SID: 162097885
• PubChem CID: 730577

CALCULATED PROPERTIES

• Acid pKa: 4.282261
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.82149667
• LogD (pH = 7.4): -0.9131754
• Log P: 2.0626616
• Molar Refractivity: 61.8967 cm^3
• Polarizability: 22.949677 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.383

Product Information

• Purity: 95+%