N-[(4-methoxyphenyl)methyl]-4-nitropyridin-2-amine

• ChemBase ID: 289810
• Molecular Formular: C13H13N3O3
• Molecular Mass: 259.26062
• Monoisotopic Mass: 259.09569129
• SMILES: O=[N+](c1cc(NCc2ccc(OC)cc2)ncc1)[O-]
• Canonical SMILES: COc1ccc(cc1)CNc1nccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C13H13N3O3/c1-19-12-4-2-10(3-5-12)9-15-13-8-11(16(17)18)6-7-14-13/h2-8H,9H2,1H3,(H,14,15)
• InChIKey: WGBFXHDMRPEHQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-4-nitropyridin-2-amine
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]-4-nitropyridin-2-amine
• Synonyms: N-(4-Methoxybenzyl)-4-nitropyridin-2-amine

Database IDs

• CAS Number: 942076-74-6
• PubChem SID: 180675341
• PubChem CID: 58902405

CALCULATED PROPERTIES

• Acid pKa: 17.63661
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3292425
• LogD (pH = 7.4): 2.3295906
• Log P: 2.329595
• Molar Refractivity: 71.8047 cm^3
• Polarizability: 26.403791 Å^3
• Polar Surface Area: 77.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%