6-nitropyridin-3-ol

• ChemBase ID: 66768
• Molecular Formular: C5H4N2O3
• Molecular Mass: 140.09686
• Monoisotopic Mass: 140.022192
• SMILES: c1(ccc(cn1)O)[N+](=O)[O-]
• Canonical SMILES: Oc1ccc(nc1)[N+](=O)[O-]
• InChI: InChI=1S/C5H4N2O3/c8-4-1-2-5(6-3-4)7(9)10/h1-3,8H
• InChIKey: LJFLBSBHQDJFQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitropyridin-3-ol
• IUPAC Traditional name: 6-nitropyridin-3-ol
• Synonyms: 5-Hydroxy-2-nitropyridine; 6-Nitropyridin-3-ol

Database IDs

• CAS Number: 15206-26-5
• MDL Number: MFCD03032441
• PubChem SID: 162032504
• PubChem CID: 2762857

CALCULATED PROPERTIES

• Acid pKa: 6.436974
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9400635
• LogD (pH = 7.4): 0.060176935
• Log P: 0.9864498
• Molar Refractivity: 32.516 cm^3
• Polarizability: 12.049287 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%