3-carbamoyl-5-methylbenzoic acid

• ChemBase ID: 243417
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: c1(C(=O)N)cc(C(=O)O)cc(c1)C
• Canonical SMILES: Cc1cc(cc(c1)C(=O)O)C(=O)N
• InChI: InChI=1S/C9H9NO3/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4H,1H3,(H2,10,11)(H,12,13)
• InChIKey: GTOMWHYPNDSLKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carbamoyl-5-methylbenzoic acid
• IUPAC Traditional name: 3-carbamoyl-5-methylbenzoic acid
• Synonyms: 3-carbamoyl-5-methylbenzoic acid

Database IDs

• MDL Number: MFCD22578670
• PubChem SID: 164299327
• PubChem CID: 71757251

CALCULATED PROPERTIES

• Acid pKa: 3.8866904
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6236433
• LogD (pH = 7.4): -2.22553
• Log P: 0.9948904
• Molar Refractivity: 47.4338 cm^3
• Polarizability: 17.305084 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.201

Product Information

• Purity: 95%