6-methylpyridazine-3-carbonitrile

• ChemBase ID: 63474
• Molecular Formular: C6H5N3
• Molecular Mass: 119.124
• Monoisotopic Mass: 119.04834718
• SMILES: c1(C)nnc(C#N)cc1
• Canonical SMILES: Cc1ccc(nn1)C#N
• InChI: InChI=1S/C6H5N3/c1-5-2-3-6(4-7)9-8-5/h2-3H,1H3
• InChIKey: MBVKWGKPRADLAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylpyridazine-3-carbonitrile
• IUPAC Traditional name: 6-methylpyridazine-3-carbonitrile
• Synonyms: 6-Methylpyridazine-3-carbonitrile; 6-methyl-3-pyridazinecarbonitrile

Database IDs

• CAS Number: 49840-90-6
• MDL Number: MFCD13190728
• PubChem SID: 162029213
• PubChem CID: 13642941

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.14912012
• Log P: 0.14912012
• Molar Refractivity: 33.7055 cm^3
• Polarizability: 12.153784 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.14912002

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%