3-methoxy-6-nitropyridin-2-ol

• ChemBase ID: 796181
• Molecular Formular: C6H6N2O4
• Molecular Mass: 170.12284
• Monoisotopic Mass: 170.03275668
• SMILES: n1c(c(ccc1[N+](=O)[O-])OC)O
• Canonical SMILES: COc1ccc(nc1O)[N+](=O)[O-]
• InChI: InChI=1S/C6H6N2O4/c1-12-4-2-3-5(8(10)11)7-6(4)9/h2-3H,1H3,(H,7,9)
• InChIKey: DTCBKUGKCBDPNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-6-nitropyridin-2-ol
• IUPAC Traditional name: 3-methoxy-6-nitropyridin-2-ol
• Synonyms: 3-Methoxy-6-nitropyridin-2-ol

Database IDs

• CAS Number: 1245648-51-4

CALCULATED PROPERTIES

• Acid pKa: 10.520229
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.423232
• LogD (pH = 7.4): 1.422912
• Log P: 1.423236
• Molar Refractivity: 39.2927 cm^3
• Polarizability: 14.618608 Å^3
• Polar Surface Area: 85.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%