3-methoxy-5-nitropyridin-2-ol

• ChemBase ID: 293507
• Molecular Formular: C6H6N2O4
• Molecular Mass: 170.12284
• Monoisotopic Mass: 170.03275668
• SMILES: Oc1ncc([N+](=O)[O-])cc1OC
• Canonical SMILES: COc1cc(cnc1O)[N+](=O)[O-]
• InChI: InChI=1S/C6H6N2O4/c1-12-5-2-4(8(10)11)3-7-6(5)9/h2-3H,1H3,(H,7,9)
• InChIKey: JDHPYWKDVDFUDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-5-nitropyridin-2-ol
• IUPAC Traditional name: 3-methoxy-5-nitropyridin-2-ol
• Synonyms: 3-Methoxy-5-nitropyridin-2-ol

Database IDs

• CAS Number: 75710-99-5
• PubChem SID: 180679038
• PubChem CID: 23456154

CALCULATED PROPERTIES

• Acid pKa: 9.619314
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.828746
• LogD (pH = 7.4): 0.82620555
• Log P: 0.8287785
• Molar Refractivity: 38.9792 cm^3
• Polarizability: 14.610663 Å^3
• Polar Surface Area: 85.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%