6-methylpyridine-2-carbonitrile

• ChemBase ID: 68125
• Molecular Formular: C7H6N2
• Molecular Mass: 118.13594
• Monoisotopic Mass: 118.0530982
• SMILES: c1(cccc(n1)C)C#N
• Canonical SMILES: N#Cc1cccc(n1)C
• InChI: InChI=1S/C7H6N2/c1-6-3-2-4-7(5-8)9-6/h2-4H,1H3
• InChIKey: CMADFEQMYFNYCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylpyridine-2-carbonitrile
• IUPAC Traditional name: 2-cyano-6-methylpyridine
• Synonyms: 2-Cyano-6-methylpyridine; 2-Methyl-6-cyanopyridine; 6-Methyl-2-pyridinecarbonitrile; 6-Methyl-2-pyridinecarbonitrile; 6-Cyano-2-methylpyridine; 6-Methyl-2-cyanopyridine; NSC 26022; 6-Cyano-2-methylpyridine; 6-Methylpicolinonitrile; 2-Cyano-6-methylpyridine; 6-Methylpicolinonitrile; 6-Methylpyridine-2-carbonitrile; 2-氰-6-甲基吡啶; 2-甲基-6-氰基吡啶; 6-甲基氰基吡啶; 2-氰基-6-甲基吡啶

Database IDs

• CAS Number: 1620-75-3
• EC Number: 216-588-9
• MDL Number: MFCD00190586
• PubChem SID: 162033857; 24847663
• PubChem CID: 74182

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1288173
• LogD (pH = 7.4): 1.1288892
• Log P: 1.12889
• Molar Refractivity: 33.8422 cm^3
• Polarizability: 13.029986 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Hexane
• Apperance: White Solid
• Melting Point: 70 - 72°C; 70-74 °C(lit.)
• Hydrophobicity(logP): 0.972

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H6N2

DETAILS

Sigma Aldrich - 125385

Packaging
5 g in glass bottle

Toronto Research Chemicals - C981945

Intermediate in the preparation of selective cyclooxygenase-2 inhibitors and calcium antagonists

REFERENCES

• Ashimori, A., et al.: Chem. Pharm. Bull., 38, 2446 (1990)
• Khanna, I., et al.: J. Med. Chem., 43, 3168 (1990)