4-[(6-chloropyridazin-3-yl)amino]benzonitrile

• ChemBase ID: 245228
• Molecular Formular: C11H7ClN4
• Molecular Mass: 230.65308
• Monoisotopic Mass: 230.03592392
• SMILES: n1nc(Cl)ccc1Nc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)Nc1ccc(nn1)Cl
• InChI: InChI=1S/C11H7ClN4/c12-10-5-6-11(16-15-10)14-9-3-1-8(7-13)2-4-9/h1-6H,(H,14,16)
• InChIKey: GHQZIZYUHWUMKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-chloropyridazin-3-yl)amino]benzonitrile
• IUPAC Traditional name: 4-[(6-chloropyridazin-3-yl)amino]benzonitrile
• Synonyms: 4-[(6-chloropyridazin-3-yl)amino]benzonitrile

Database IDs

• MDL Number: MFCD11104281
• PubChem SID: 164301138
• PubChem CID: 43151757

CALCULATED PROPERTIES

• Acid pKa: 14.663077
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4904888
• LogD (pH = 7.4): 2.4905045
• Log P: 2.4905047
• Molar Refractivity: 64.1518 cm^3
• Polarizability: 23.056206 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.644

Product Information

• Purity: 95%