3-(propylcarbamoyl)benzoic acid

• ChemBase ID: 278619
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(=O)(c1cc(C(=O)O)ccc1)NCCC
• Canonical SMILES: CCCNC(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C11H13NO3/c1-2-6-12-10(13)8-4-3-5-9(7-8)11(14)15/h3-5,7H,2,6H2,1H3,(H,12,13)(H,14,15)
• InChIKey: ZSXQJXAZWUQHFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12173473
• PubChem SID: 164334529
• PubChem CID: 16659066

CALCULATED PROPERTIES

• Acid pKa: 3.883485
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.03716076
• LogD (pH = 7.4): -1.6375794
• Log P: 1.5844754
• Molar Refractivity: 56.5619 cm^3
• Polarizability: 21.036806 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 2.004

Product Information

• Purity: 95%