3,4-dimethoxybenzamide

• ChemBase ID: 306335
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1(c(ccc(c1)C(=O)N)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N
• InChI: InChI=1S/C9H11NO3/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H2,10,11)
• InChIKey: XNDZRGTVUVVHQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethoxybenzamide
• IUPAC Traditional name: benzamide, 3,4-dimethoxy-
• Synonyms: 3,4-Dimethoxybenzamide

Database IDs

• CAS Number: 1521-41-1

CALCULATED PROPERTIES

• Acid pKa: 14.260878
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.50854295
• LogD (pH = 7.4): 0.5085436
• Log P: 0.50854355
• Molar Refractivity: 48.0628 cm^3
• Polarizability: 18.227188 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder