4-ethoxy-3-nitropyridine hydrochloride

• ChemBase ID: 291728
• Molecular Formular: C7H9ClN2O3
• Molecular Mass: 204.61096
• Monoisotopic Mass: 204.03016984
• SMILES: O=[N+](c1c(OCC)ccnc1)[O-].Cl
• Canonical SMILES: CCOc1ccncc1[N+](=O)[O-].Cl
• InChI: InChI=1S/C7H8N2O3.ClH/c1-2-12-7-3-4-8-5-6(7)9(10)11;/h3-5H,2H2,1H3;1H
• InChIKey: HNMWMLXQJBWURC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-3-nitropyridine hydrochloride
• IUPAC Traditional name: 4-ethoxy-3-nitropyridine hydrochloride
• Synonyms: 4-Ethoxy-3-nitropyridine hydrochloride

Database IDs

• CAS Number: 94602-04-7
• MDL Number: MFCD01075663
• PubChem SID: 180677259
• PubChem CID: 12407497

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.89461404
• LogD (pH = 7.4): 0.89469326
• Log P: 0.89469427
• Molar Refractivity: 41.4334 cm^3
• Polarizability: 15.734684 Å^3
• Polar Surface Area: 65.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%