5-methoxypyridine-3-carbonitrile

• ChemBase ID: 32441
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: c1(cncc(c1)C#N)OC
• Canonical SMILES: COc1cncc(c1)C#N
• InChI: InChI=1S/C7H6N2O/c1-10-7-2-6(3-8)4-9-5-7/h2,4-5H,1H3
• InChIKey: DMLPQTWDFZCDTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxypyridine-3-carbonitrile
• IUPAC Traditional name: 5-methoxypyridine-3-carbonitrile
• Synonyms: 5-Methoxynicotinonitrile; 5-Methoxynicotinonitrile

Database IDs

• CAS Number: 298204-74-7
• MDL Number: MFCD09909444
• PubChem SID: 160995748
• PubChem CID: 23159778

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.45398504
• LogD (pH = 7.4): 0.45399815
• Log P: 0.4539983
• Molar Refractivity: 36.0859 cm^3
• Polarizability: 13.786567 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H6N2O

DETAILS

Sigma Aldrich - ADE000443

Other Notes
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