N-[2-(hydroxymethyl)-5-methoxyphenyl]-3-methylbenzamide

• ChemBase ID: 300336
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: Cc1cccc(c1)C(=O)Nc1cc(ccc1CO)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)c1cccc(c1)C)CO
• InChI: InChI=1S/C16H17NO3/c1-11-4-3-5-12(8-11)16(19)17-15-9-14(20-2)7-6-13(15)10-18/h3-9,18H,10H2,1-2H3,(H,17,19)
• InChIKey: UVUCRWFCKLUYFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(hydroxymethyl)-5-methoxyphenyl]-3-methylbenzamide
• IUPAC Traditional name: N-[2-(hydroxymethyl)-5-methoxyphenyl]-3-methylbenzamide
• Synonyms: N-(2,5-Dimethoxyphenyl)-3-methylbenzamide

Database IDs

• CAS Number: 331240-66-5
• MDL Number: MFCD00686766

CALCULATED PROPERTIES

• Acid pKa: 13.657358
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.653531
• LogD (pH = 7.4): 2.6535308
• Log P: 2.653531
• Molar Refractivity: 79.9118 cm^3
• Polarizability: 29.670536 Å^3
• Polar Surface Area: 58.56 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%