3-{[(propan-2-yl)carbamoyl]amino}benzoic acid

• ChemBase ID: 256972
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: C(=O)(Nc1cc(C(=O)O)ccc1)NC(C)C
• Canonical SMILES: CC(NC(=O)Nc1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C11H14N2O3/c1-7(2)12-11(16)13-9-5-3-4-8(6-9)10(14)15/h3-7H,1-2H3,(H,14,15)(H2,12,13,16)
• InChIKey: INASDOHNWMOPFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(propan-2-yl)carbamoyl]amino}benzoic acid
• IUPAC Traditional name: 3-[(isopropylcarbamoyl)amino]benzoic acid
• Synonyms: 3-{[(isopropylamino)carbonyl]amino}benzoic acid

Database IDs

• MDL Number: MFCD11099540
• PubChem SID: 164312882
• PubChem CID: 28737884

CALCULATED PROPERTIES

• Acid pKa: 3.9158595
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.058359887
• LogD (pH = 7.4): -1.6732731
• Log P: 1.5320526
• Molar Refractivity: 60.918 cm^3
• Polarizability: 22.388632 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 2.028

Product Information

• Purity: 95%