3-(4-chlorophenyl)-6-(piperazin-1-yl)pyridazine

• ChemBase ID: 114490
• Molecular Formular: C14H15ClN4
• Molecular Mass: 274.7487
• Monoisotopic Mass: 274.09852418
• SMILES: n1nc(c2ccc(cc2)Cl)ccc1N1CCNCC1
• Canonical SMILES: Clc1ccc(cc1)c1ccc(nn1)N1CCNCC1
• InChI: InChI=1S/C14H15ClN4/c15-12-3-1-11(2-4-12)13-5-6-14(18-17-13)19-9-7-16-8-10-19/h1-6,16H,7-10H2
• InChIKey: LVDRXZMSSPKOMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-6-(piperazin-1-yl)pyridazine
• IUPAC Traditional name: 3-(4-chlorophenyl)-6-(piperazin-1-yl)pyridazine
• Synonyms: 3-(4-chlorophenyl)-6-piperazin-1-ylpyridazine

Database IDs

• MDL Number: MFCD07386351
• PubChem SID: 162099623
• PubChem CID: 24252636

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.36306065
• LogD (pH = 7.4): 1.2220706
• Log P: 2.5794969
• Molar Refractivity: 78.8309 cm^3
• Polarizability: 30.661709 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.002

Product Information

• Purity: 95%