benzenecarboximidic acid

• ChemBase ID: 106111
• Molecular Formular: C7H7NO
• Molecular Mass: 121.13658
• Monoisotopic Mass: 121.05276385
• SMILES: OC(=N)c1ccccc1
• Canonical SMILES: OC(=N)c1ccccc1
• InChI: InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
• InChIKey: KXDAEFPNCMNJSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzenecarboximidic acid
• IUPAC Traditional name: α-toluimidic acid
• Synonyms: BENZAMIDE

Database IDs

• CAS Number: 55-21-0
• PubChem SID: 162087277
• PubChem CID: 2331

CALCULATED PROPERTIES

• Acid pKa: 9.569672
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.17405647
• LogD (pH = 7.4): 1.4995273
• Log P: 1.6434902
• Molar Refractivity: 46.073 cm^3
• Polarizability: 13.313176 Å^3
• Polar Surface Area: 44.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: ≥99%

DETAILS

MP Biomedicals - 02199120

Purity:≥99%
Inhibitor of poly (ADP-ribose) synthetase.