3-chloro-6-(4-phenylpiperazin-1-yl)pyridazine

• ChemBase ID: 118708
• Molecular Formular: C14H15ClN4
• Molecular Mass: 274.7487
• Monoisotopic Mass: 274.09852418
• SMILES: N1(c2nnc(cc2)Cl)CCN(CC1)c1ccccc1
• Canonical SMILES: Clc1ccc(nn1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C14H15ClN4/c15-13-6-7-14(17-16-13)19-10-8-18(9-11-19)12-4-2-1-3-5-12/h1-7H,8-11H2
• InChIKey: QNLZUFZZTZLULV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(4-phenylpiperazin-1-yl)pyridazine
• IUPAC Traditional name: 3-chloro-6-(4-phenylpiperazin-1-yl)pyridazine
• Synonyms: 3-chloro-6-(4-phenylpiperazin-1-yl)pyridazine

Database IDs

• MDL Number: MFCD06757945
• PubChem SID: 162102585
• PubChem CID: 13498852

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0386302
• LogD (pH = 7.4): 3.0407395
• Log P: 3.0407665
• Molar Refractivity: 80.9212 cm^3
• Polarizability: 28.993727 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.408

Product Information

• Purity: 95+%