2,3,6-trimethoxypyridine-4-carbonitrile

• ChemBase ID: 102017
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: c1c(nc(c(c1C#N)OC)OC)OC
• Canonical SMILES: COc1nc(OC)c(c(c1)C#N)OC
• InChI: InChI=1S/C9H10N2O3/c1-12-7-4-6(5-10)8(13-2)9(11-7)14-3/h4H,1-3H3
• InChIKey: QLFRGCBMTMLNDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trimethoxypyridine-4-carbonitrile
• IUPAC Traditional name: 2,3,6-trimethoxypyridine-4-carbonitrile
• Synonyms: 2,3,6-Trimethoxyisonicotinonitrile

Database IDs

• PubChem SID: 162105649
• PubChem CID: 71300143

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3275708
• LogD (pH = 7.4): 1.3275708
• Log P: 1.3275708
• Molar Refractivity: 49.6393 cm^3
• Polarizability: 18.885612 Å^3
• Polar Surface Area: 64.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%