(3-methyl-4-nitropyridin-2-yl)methanol

• ChemBase ID: 86741
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: n1c(c(c(cc1)[N+](=O)[O-])C)CO
• Canonical SMILES: OCc1nccc(c1C)[N+](=O)[O-]
• InChI: InChI=1S/C7H8N2O3/c1-5-6(4-10)8-3-2-7(5)9(11)12/h2-3,10H,4H2,1H3
• InChIKey: YFYLOUJBRSOJSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methyl-4-nitropyridin-2-yl)methanol
• IUPAC Traditional name: (3-methyl-4-nitropyridin-2-yl)methanol
• Synonyms: (3-Methyl-4-nitropyridin-2-yl)methanol; 2-(Hydroxymethyl)-3-methyl-4-nitropyridine 97%

Database IDs

• CAS Number: 168167-49-5
• MDL Number: MFCD06658172
• PubChem SID: 162073857
• PubChem CID: 9926375

CALCULATED PROPERTIES

• Acid pKa: 13.951434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5230252
• LogD (pH = 7.4): 0.5231
• Log P: 0.5231011
• Molar Refractivity: 42.5607 cm^3
• Polarizability: 15.607738 Å^3
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant