4-nitropyridin-3-ol

• ChemBase ID: 294389
• Molecular Formular: C5H4N2O3
• Molecular Mass: 140.09686
• Monoisotopic Mass: 140.022192
• SMILES: Oc1c([N+](=O)[O-])ccnc1
• Canonical SMILES: [O-][N+](=O)c1ccncc1O
• InChI: InChI=1S/C5H4N2O3/c8-5-3-6-2-1-4(5)7(9)10/h1-3,8H
• InChIKey: BVXHEFWTMMZHDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitropyridin-3-ol
• IUPAC Traditional name: 4-nitropyridin-3-ol
• Synonyms: 4-Nitropyridin-3-ol

Database IDs

• CAS Number: 13505-06-1
• MDL Number: MFCD04114231
• PubChem SID: 180679920
• PubChem CID: 2762911

CALCULATED PROPERTIES

• Acid pKa: 5.9037538
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2522726
• LogD (pH = 7.4): -0.8432091
• Log P: 0.39199227
• Molar Refractivity: 32.2025 cm^3
• Polarizability: 12.043997 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%