2-benzamido-4,5-dimethoxybenzoic acid

• ChemBase ID: 249893
• Molecular Formular: C16H15NO5
• Molecular Mass: 301.294
• Monoisotopic Mass: 301.09502259
• SMILES: c1(c(NC(=O)c2ccccc2)cc(c(c1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(NC(=O)c2ccccc2)c(cc1OC)C(=O)O
• InChI: InChI=1S/C16H15NO5/c1-21-13-8-11(16(19)20)12(9-14(13)22-2)17-15(18)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,17,18)(H,19,20)
• InChIKey: OJVAHJWDGCQYKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzamido-4,5-dimethoxybenzoic acid
• IUPAC Traditional name: 2-benzamido-4,5-dimethoxybenzoic acid
• Synonyms: 2-(benzoylamino)-4,5-dimethoxybenzoic acid

Database IDs

• CAS Number: 31164-95-1
• MDL Number: MFCD01137589
• PubChem SID: 164305803
• PubChem CID: 717923

CALCULATED PROPERTIES

• Acid pKa: 3.614959
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1764461
• LogD (pH = 7.4): -0.28041536
• Log P: 3.057371
• Molar Refractivity: 81.7741 cm^3
• Polarizability: 30.337051 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.967

Product Information

• Purity: 95%