2-[(3-methylphenyl)-C-hydroxycarbonimidoyl]benzoic acid

• ChemBase ID: 102596
• Molecular Formular: C15H13NO3
• Molecular Mass: 255.26862
• Monoisotopic Mass: 255.08954328
• SMILES: Cc1cc(ccc1)/N=C(\O)/c1ccccc1C(=O)O
• Canonical SMILES: Cc1cccc(c1)/N=C(/c1ccccc1C(=O)O)\O
• InChI: InChI=1S/C15H13NO3/c1-10-5-4-6-11(9-10)16-14(17)12-7-2-3-8-13(12)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19)
• InChIKey: AZPJXONNBLOZFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methylphenyl)-C-hydroxycarbonimidoyl]benzoic acid
• IUPAC Traditional name: 2-[(3-methylphenyl)-C-hydroxycarbonimidoyl]benzoic acid
• Synonyms: 3-Methylphthalanilic acid; Duraset; Tomaset; N-m-TOLYLPHTHALAMIC ACID

Database IDs

• CAS Number: 85-72-3
• EC Number: 201-626-9
• PubChem SID: 162088710
• PubChem CID: 6821

CALCULATED PROPERTIES

• Acid pKa: 3.1111057
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6004869
• LogD (pH = 7.4): 0.49404463
• Log P: 3.9635916
• Molar Refractivity: 74.644 cm^3
• Polarizability: 26.979303 Å^3
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-151°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)

Product Information

• Grade: TECHNICAL

DETAILS

MP Biomedicals - 02102275

Technical Grade