2,6-dimethyl-3-nitropyridin-4-ol

• ChemBase ID: 290883
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: Oc1c([N+](=O)[O-])c(C)nc(C)c1
• Canonical SMILES: Cc1cc(O)c(c(n1)C)[N+](=O)[O-]
• InChI: InChI=1S/C7H8N2O3/c1-4-3-6(10)7(9(11)12)5(2)8-4/h3H,1-2H3,(H,8,10)
• InChIKey: PKAUZTQOCSCVLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-3-nitropyridin-4-ol
• IUPAC Traditional name: 2,6-dimethyl-3-nitropyridin-4-ol
• Synonyms: 2,6-Dimethyl-3-nitropyridin-4-ol

Database IDs

• CAS Number: 13603-45-7
• PubChem SID: 180676414
• PubChem CID: 549205

CALCULATED PROPERTIES

• Acid pKa: 7.6592827
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.65179884
• LogD (pH = 7.4): 0.47019002
• Log P: 0.6547326
• Molar Refractivity: 41.3855 cm^3
• Polarizability: 15.52781 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%