2-(6-methylpyridazin-3-yl)acetonitrile

• ChemBase ID: 238708
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: n1nc(ccc1CC#N)C
• Canonical SMILES: Cc1ccc(nn1)CC#N
• InChI: InChI=1S/C7H7N3/c1-6-2-3-7(4-5-8)10-9-6/h2-3H,4H2,1H3
• InChIKey: SUBUNYSLMCHRAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methylpyridazin-3-yl)acetonitrile
• IUPAC Traditional name: 2-(6-methylpyridazin-3-yl)acetonitrile
• Synonyms: 2-(6-methylpyridazin-3-yl)acetonitrile

Database IDs

• MDL Number: MFCD18292025
• PubChem SID: 164294618
• PubChem CID: 63204030

CALCULATED PROPERTIES

• Acid pKa: 11.751322
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.0120392665
• LogD (pH = 7.4): -0.011307836
• Log P: -0.011278912
• Molar Refractivity: 38.2708 cm^3
• Polarizability: 13.83483 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.661

Product Information

• Purity: 95%