N-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)benzamide

• ChemBase ID: 301081
• Molecular Formular: C16H17NO4
• Molecular Mass: 287.31048
• Monoisotopic Mass: 287.11575803
• SMILES: COc1ccc(cc1OC)NC(=O)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)C(=O)Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C16H17NO4/c1-20-14-8-7-13(9-15(14)21-2)17-16(19)12-5-3-11(10-18)4-6-12/h3-9,18H,10H2,1-2H3,(H,17,19)
• InChIKey: XDFVEZAHBNYZDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)benzamide
• IUPAC Traditional name: N-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)benzamide
• Synonyms: 4-Methoxy-N-(3,4-dimethoxyphenyl)benzamide

Database IDs

• CAS Number: 156086-12-3
• MDL Number: MFCD00751150

CALCULATED PROPERTIES

• Acid pKa: 13.6699915
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9824383
• LogD (pH = 7.4): 1.9824381
• Log P: 1.9824383
• Molar Refractivity: 81.3338 cm^3
• Polarizability: 30.432123 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 5
• 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%