(5-nitropyridin-2-yl)methanol

• ChemBase ID: 810653
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: C(O)c1ncc(cc1)[N+](=O)[O-]
• Canonical SMILES: OCc1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C6H6N2O3/c9-4-5-1-2-6(3-7-5)8(10)11/h1-3,9H,4H2
• InChIKey: SUYQFFRZOVQBAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-nitropyridin-2-yl)methanol
• IUPAC Traditional name: (5-nitropyridin-2-yl)methanol
• Synonyms: 3-NITRO-6-PYRIDINEMETHANOL

Database IDs

• CAS Number: 36625-57-7

CALCULATED PROPERTIES

• Acid pKa: 13.996205
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.009679154
• LogD (pH = 7.4): 0.009679585
• Log P: 0.009679701
• Molar Refractivity: 36.5153 cm^3
• Polarizability: 13.85973 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%