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

• ChemBase ID: 300058
• Molecular Formular: C15H14N2O5
• Molecular Mass: 302.28206
• Monoisotopic Mass: 302.09027156
• SMILES: COc1ccc(c(c1)NC(=O)c1cccc(c1)[N+](=O)[O-])CO
• Canonical SMILES: COc1ccc(c(c1)NC(=O)c1cccc(c1)[N+](=O)[O-])CO
• InChI: InChI=1S/C15H14N2O5/c1-22-13-6-5-11(9-18)14(8-13)16-15(19)10-3-2-4-12(7-10)17(20)21/h2-8,18H,9H2,1H3,(H,16,19)
• InChIKey: VQIALCJOAPVMEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00582016

CALCULATED PROPERTIES

• Acid pKa: 11.887464
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0800936
• LogD (pH = 7.4): 2.0800803
• Log P: 2.0800939
• Molar Refractivity: 82.1953 cm^3
• Polarizability: 29.825308 Å^3
• Polar Surface Area: 104.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 97%