5,6-dimethoxypyridine-2-carbonitrile

• ChemBase ID: 32515
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: c1(c(nc(cc1)C#N)OC)OC
• Canonical SMILES: COc1nc(C#N)ccc1OC
• InChI: InChI=1S/C8H8N2O2/c1-11-7-4-3-6(5-9)10-8(7)12-2/h3-4H,1-2H3
• InChIKey: AORRFAWKKJICET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethoxypyridine-2-carbonitrile
• IUPAC Traditional name: 5,6-dimethoxypyridine-2-carbonitrile
• Synonyms: 5,6-Dimethoxypicolinonitrile; 5,6-Dimethoxypicolinonitrile

Database IDs

• CAS Number: 1112851-50-9
• MDL Number: MFCD11857661
• PubChem SID: 160995822
• PubChem CID: 46736760

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2766348
• LogD (pH = 7.4): 1.2766349
• Log P: 1.2766349
• Molar Refractivity: 42.4906 cm^3
• Polarizability: 16.3369 Å^3
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H8N2O2

DETAILS

Sigma Aldrich - ADE000524

Other Notes
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