4-(hydroxymethyl)-N-{[2-(hydroxymethyl)phenyl]methyl}benzamide

• ChemBase ID: 300403
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: c1ccc(c(c1)CNC(=O)c1ccc(cc1)CO)CO
• Canonical SMILES: OCc1ccc(cc1)C(=O)NCc1ccccc1CO
• InChI: InChI=1S/C16H17NO3/c18-10-12-5-7-13(8-6-12)16(20)17-9-14-3-1-2-4-15(14)11-19/h1-8,18-19H,9-11H2,(H,17,20)
• InChIKey: QQTXNBAVZWUGFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-N-{[2-(hydroxymethyl)phenyl]methyl}benzamide
• IUPAC Traditional name: 4-(hydroxymethyl)-N-{[2-(hydroxymethyl)phenyl]methyl}benzamide
• Synonyms: 4-Methoxy-N-(2-methoxybenzyl)benzamide

Database IDs

• MDL Number: MFCD00752486

CALCULATED PROPERTIES

• Acid pKa: 14.505367
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2373357
• LogD (pH = 7.4): 1.2373357
• Log P: 1.2373358
• Molar Refractivity: 78.2775 cm^3
• Polarizability: 29.500526 Å^3
• Polar Surface Area: 69.56 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%