2-[(dimethylcarbamoyl)amino]-5-methylbenzoic acid

• ChemBase ID: 274621
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: c1(c(NC(=O)N(C)C)ccc(c1)C)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)C(=O)O)NC(=O)N(C)C
• InChI: InChI=1S/C11H14N2O3/c1-7-4-5-9(8(6-7)10(14)15)12-11(16)13(2)3/h4-6H,1-3H3,(H,12,16)(H,14,15)
• InChIKey: ABCLDHGRVRRQTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylcarbamoyl)amino]-5-methylbenzoic acid
• IUPAC Traditional name: 2-[(dimethylcarbamoyl)amino]-5-methylbenzoic acid
• Synonyms: 2-[(dimethylcarbamoyl)amino]-5-methylbenzoic acid

Database IDs

• MDL Number: MFCD14596124
• PubChem SID: 164330531
• PubChem CID: 54593284

CALCULATED PROPERTIES

• Acid pKa: 3.529208
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.18218978
• LogD (pH = 7.4): -1.2206883
• Log P: 2.145767
• Molar Refractivity: 61.6885 cm^3
• Polarizability: 22.316328 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 2.195

Product Information

• Purity: 95%