3-benzamido-4-methylbenzoic acid

• ChemBase ID: 57938
• Molecular Formular: C15H13NO3
• Molecular Mass: 255.26862
• Monoisotopic Mass: 255.08954328
• SMILES: C(=O)(Nc1cc(C(=O)O)ccc1C)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Nc1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C15H13NO3/c1-10-7-8-12(15(18)19)9-13(10)16-14(17)11-5-3-2-4-6-11/h2-9H,1H3,(H,16,17)(H,18,19)
• InChIKey: CYXPYFDVSXZFNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzamido-4-methylbenzoic acid
• IUPAC Traditional name: 3-benzamido-4-methylbenzoic acid
• Synonyms: 3-(Benzoylamino)-4-methylbenzoic acid

Database IDs

• MDL Number: MFCD00617711
• PubChem SID: 162062701
• PubChem CID: 5052034

CALCULATED PROPERTIES

• Acid pKa: 4.1275887
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8486946
• LogD (pH = 7.4): 0.15474176
• Log P: 3.236135
• Molar Refractivity: 73.8889 cm^3
• Polarizability: 27.025234 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 2.536

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%