2-(6-chloropyridazin-3-yl)-2-(pyridin-2-yl)acetonitrile

• ChemBase ID: 41796
• Molecular Formular: C11H7ClN4
• Molecular Mass: 230.65308
• Monoisotopic Mass: 230.03592392
• SMILES: C(c1nnc(cc1)Cl)(c1ncccc1)C#N
• Canonical SMILES: N#CC(c1ccccn1)c1ccc(nn1)Cl
• InChI: InChI=1S/C11H7ClN4/c12-11-5-4-10(15-16-11)8(7-13)9-3-1-2-6-14-9/h1-6,8H
• InChIKey: QRUUQMRAWJZDCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloropyridazin-3-yl)-2-(pyridin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(6-chloropyridazin-3-yl)-2-(pyridin-2-yl)acetonitrile
• Synonyms: 2-(6-Chloro-3-pyridazinyl)-2-(2-pyridinyl)-acetonitrile; 2-(6-chloro-3-pyridazinyl)-2-(2-pyridinyl)acetonitrile

Database IDs

• CAS Number: 338779-25-2
• MDL Number: MFCD00140706
• PubChem SID: 162046559
• PubChem CID: 2764113

CALCULATED PROPERTIES

• Acid pKa: 8.67282
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5181335
• LogD (pH = 7.4): 1.5015008
• Log P: 1.5265409
• Molar Refractivity: 61.686 cm^3
• Polarizability: 22.730791 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235 °C; 233-235°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%