4-methoxy-5-nitropyridin-2-ol

• ChemBase ID: 64397
• Molecular Formular: C6H6N2O4
• Molecular Mass: 170.12284
• Monoisotopic Mass: 170.03275668
• SMILES: [N+](=O)(c1c(cc(nc1)O)OC)[O-]
• Canonical SMILES: COc1cc(O)ncc1[N+](=O)[O-]
• InChI: InChI=1S/C6H6N2O4/c1-12-5-2-6(9)7-3-4(5)8(10)11/h2-3H,1H3,(H,7,9)
• InChIKey: BBXOGUKAXIFZAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-5-nitropyridin-2-ol
• IUPAC Traditional name: 4-methoxy-5-nitropyridin-2-ol
• Synonyms: 4-Methoxy-5-nitropyridin-2-ol; 2-Hydroxy-4-methoxy-5-nitropyridine

Database IDs

• CAS Number: 607373-82-0
• MDL Number: MFCD07367779
• PubChem SID: 162030136
• PubChem CID: 26370134

CALCULATED PROPERTIES

• Acid pKa: 8.907928
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.82861
• LogD (pH = 7.4): 0.8156991
• Log P: 0.8287785
• Molar Refractivity: 39.9834 cm^3
• Polarizability: 14.60859 Å^3
• Polar Surface Area: 88.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false