3-(dimethylcarbamoyl)benzoic acid

• ChemBase ID: 269888
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C(=O)(c1cc(C(=O)O)ccc1)N(C)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C10H11NO3/c1-11(2)9(12)7-4-3-5-8(6-7)10(13)14/h3-6H,1-2H3,(H,13,14)
• InChIKey: WBZUWTTYEQKRHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylcarbamoyl)benzoic acid
• IUPAC Traditional name: 3-(dimethylcarbamoyl)benzoic acid
• Synonyms: 3-(dimethylcarbamoyl)benzoic acid

Database IDs

• MDL Number: MFCD12173495
• PubChem SID: 164325798
• PubChem CID: 19830908

CALCULATED PROPERTIES

• Acid pKa: 3.8825746
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6936853
• LogD (pH = 7.4): -2.2936912
• Log P: 0.92882115
• Molar Refractivity: 52.186 cm^3
• Polarizability: 19.205692 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 0.615

Product Information

• Purity: 95%