4-[(propan-2-yl)carbamoyl]benzoic acid

• ChemBase ID: 244122
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(=O)(NC(C)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: CC(NC(=O)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C11H13NO3/c1-7(2)12-10(13)8-3-5-9(6-4-8)11(14)15/h3-7H,1-2H3,(H,12,13)(H,14,15)
• InChIKey: PRCGIFCKPACTDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(propan-2-yl)carbamoyl]benzoic acid
• IUPAC Traditional name: 4-(isopropylcarbamoyl)benzoic acid
• Synonyms: 4-[(propan-2-yl)carbamoyl]benzoic acid

Database IDs

• MDL Number: MFCD01682706
• PubChem SID: 164300032
• PubChem CID: 69903

CALCULATED PROPERTIES

• Acid pKa: 3.7455804
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.27626312
• LogD (pH = 7.4): -1.8080134
• Log P: 1.478528
• Molar Refractivity: 56.4567 cm^3
• Polarizability: 21.037317 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.784

Product Information

• Purity: 95%