4-(hydroxymethyl)-N-[2-(hydroxymethyl)-5-methoxyphenyl]benzamide

• ChemBase ID: 300420
• Molecular Formular: C16H17NO4
• Molecular Mass: 287.31048
• Monoisotopic Mass: 287.11575803
• SMILES: COc1ccc(c(c1)NC(=O)c1ccc(cc1)CO)CO
• Canonical SMILES: OCc1ccc(cc1NC(=O)c1ccc(cc1)CO)OC
• InChI: InChI=1S/C16H17NO4/c1-21-14-7-6-13(10-19)15(8-14)17-16(20)12-4-2-11(9-18)3-5-12/h2-8,18-19H,9-10H2,1H3,(H,17,20)
• InChIKey: XODQTDAJFJSUSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-N-[2-(hydroxymethyl)-5-methoxyphenyl]benzamide
• IUPAC Traditional name: 4-(hydroxymethyl)-N-[2-(hydroxymethyl)-5-methoxyphenyl]benzamide
• Synonyms: 4-Methoxy-N-(2,5-dimethoxyphenyl)benzamide

Database IDs

• CAS Number: 313366-86-8
• MDL Number: MFCD00686771

CALCULATED PROPERTIES

• Acid pKa: 13.407007
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3727598
• LogD (pH = 7.4): 1.3727595
• Log P: 1.3727598
• Molar Refractivity: 81.6865 cm^3
• Polarizability: 30.369574 Å^3
• Polar Surface Area: 78.79 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%