2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitrobenzamide

• ChemBase ID: 300163
• Molecular Formular: C17H17ClN2O5
• Molecular Mass: 364.78028
• Monoisotopic Mass: 364.08259933
• SMILES: COc1ccc(cc1OC)CCNC(=O)c1ccc(cc1Cl)[N+](=O)[O-]
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)c1ccc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C17H17ClN2O5/c1-24-15-6-3-11(9-16(15)25-2)7-8-19-17(21)13-5-4-12(20(22)23)10-14(13)18/h3-6,9-10H,7-8H2,1-2H3,(H,19,21)
• InChIKey: BZPYPFMKMMXEDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitrobenzamide
• IUPAC Traditional name: 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitrobenzamide
• Synonyms: 2-Chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitrobenzamide

Database IDs

• MDL Number: MFCD00732829

CALCULATED PROPERTIES

• Acid pKa: 12.622958
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2893827
• LogD (pH = 7.4): 3.2893806
• Log P: 3.289383
• Molar Refractivity: 94.4566 cm^3
• Polarizability: 35.31685 Å^3
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 7
• 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%