(5-nitropyridin-3-yl)methanol

• ChemBase ID: 89831
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: [N+](=O)(c1cncc(c1)CO)[O-]
• Canonical SMILES: OCc1cncc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C6H6N2O3/c9-4-5-1-6(8(10)11)3-7-2-5/h1-3,9H,4H2
• InChIKey: DIFGWCYSGJFWDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-nitropyridin-3-yl)methanol
• IUPAC Traditional name: (5-nitropyridin-3-yl)methanol
• Synonyms: (5-Nitropyridin-3-yl)methanol; alpha-Hydroxy-5-nitro-3-picoline; 3-(Hydroxymethyl)-5-nitropyridine

Database IDs

• CAS Number: 131747-58-5
• PubChem SID: 162076686
• PubChem CID: 14761466

CALCULATED PROPERTIES

• Acid pKa: 14.314455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07179781
• LogD (pH = 7.4): -0.07179231
• Log P: -0.071792185
• Molar Refractivity: 38.0417 cm^3
• Polarizability: 13.858745 Å^3
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon