2-[(4-methoxyphenyl)carbamoyl]benzoic acid

• ChemBase ID: 299681
• Molecular Formular: C15H13NO4
• Molecular Mass: 271.26802
• Monoisotopic Mass: 271.0844579
• SMILES: COc1ccc(cc1)NC(=O)c1ccccc1C(=O)O
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C15H13NO4/c1-20-11-8-6-10(7-9-11)16-14(17)12-4-2-3-5-13(12)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19)
• InChIKey: XTTYEBLAICLDJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)carbamoyl]benzoic acid
• IUPAC Traditional name: 2-[(4-methoxyphenyl)carbamoyl]benzoic acid
• Synonyms: 4'-Methoxyphthalanilic acid; 2-(4-Methoxyphenylcarbamoyl)benzoic acid

Database IDs

• CAS Number: 7554-80-5
• MDL Number: MFCD00029959
• PubChem SID: 180685212
• PubChem CID: 792715

CALCULATED PROPERTIES

• Acid pKa: 2.9103022
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.02145522
• LogD (pH = 7.4): -0.9192771
• Log P: 2.5650423
• Molar Refractivity: 75.3109 cm^3
• Polarizability: 27.796755 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%