3-[3-(methylcarbamoyl)phenyl]propanoic acid

• ChemBase ID: 238667
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(=O)(c1cc(CCC(=O)O)ccc1)NC
• Canonical SMILES: CNC(=O)c1cccc(c1)CCC(=O)O
• InChI: InChI=1S/C11H13NO3/c1-12-11(15)9-4-2-3-8(7-9)5-6-10(13)14/h2-4,7H,5-6H2,1H3,(H,12,15)(H,13,14)
• InChIKey: OTTMQJVEIBWIRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(methylcarbamoyl)phenyl]propanoic acid
• IUPAC Traditional name: 3-[3-(methylcarbamoyl)phenyl]propanoic acid
• Synonyms: 3-[3-(methylcarbamoyl)phenyl]propanoic acid

Database IDs

• MDL Number: MFCD22565849
• PubChem SID: 164294577
• PubChem CID: 71756215

CALCULATED PROPERTIES

• Acid pKa: 4.192089
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.19630246
• LogD (pH = 7.4): -1.9089488
• Log P: 1.1298791
• Molar Refractivity: 55.9417 cm^3
• Polarizability: 21.062904 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.622

Product Information

• Purity: 95%