2-hydroxy-4-methoxypyridine-3-carbonitrile

• ChemBase ID: 806332
• Molecular Formular: C7H6N2O2
• Molecular Mass: 150.13474
• Monoisotopic Mass: 150.04292744
• SMILES: n1c(c(c(cc1)OC)C#N)O
• Canonical SMILES: COc1ccnc(c1C#N)O
• InChI: InChI=1S/C7H6N2O2/c1-11-6-2-3-9-7(10)5(6)4-8/h2-3H,1H3,(H,9,10)
• InChIKey: MWGIDWPSRDMIQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-methoxypyridine-3-carbonitrile
• IUPAC Traditional name: 2-hydroxy-4-methoxypyridine-3-carbonitrile
• Synonyms: 3-CYANO-2-HYDROXY-4-METHOXYPYRIDINE

Database IDs

• CAS Number: 21642-98-8

CALCULATED PROPERTIES

• Acid pKa: 10.022804
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.74487334
• LogD (pH = 7.4): 0.74387175
• Log P: 0.7448905
• Molar Refractivity: 38.3803 cm^3
• Polarizability: 14.434092 Å^3
• Polar Surface Area: 66.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%