3-{6-chloroimidazo[1,2-b]pyridazin-2-yl}benzonitrile

• ChemBase ID: 288093
• Molecular Formular: C13H7ClN4
• Molecular Mass: 254.67448
• Monoisotopic Mass: 254.03592392
• SMILES: N#Cc1cccc(c2cn3nc(Cl)ccc3n2)c1
• Canonical SMILES: N#Cc1cccc(c1)c1cn2c(n1)ccc(n2)Cl
• InChI: InChI=1S/C13H7ClN4/c14-12-4-5-13-16-11(8-18(13)17-12)10-3-1-2-9(6-10)7-15/h1-6,8H
• InChIKey: YBEQOLPTZPSMNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{6-chloroimidazo[1,2-b]pyridazin-2-yl}benzonitrile
• IUPAC Traditional name: 3-{6-chloroimidazo[1,2-b]pyridazin-2-yl}benzonitrile
• Synonyms: 3-(6-Chloroimidazo[1,2-b]pyridazin-2-yl)benzonitrile

Database IDs

• CAS Number: 1125406-99-6
• MDL Number: MFCD12924860
• PubChem SID: 180673624
• PubChem CID: 46835564

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3658326
• LogD (pH = 7.4): 3.3663597
• Log P: 3.3663664
• Molar Refractivity: 80.1255 cm^3
• Polarizability: 27.108177 Å^3
• Polar Surface Area: 53.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%