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

• ChemBase ID: 114491
• Molecular Formular: C15H18N4
• Molecular Mass: 254.33022
• Monoisotopic Mass: 254.1531466
• SMILES: n1nc(c2ccc(cc2)C)ccc1N1CCNCC1
• Canonical SMILES: Cc1ccc(cc1)c1ccc(nn1)N1CCNCC1
• InChI: InChI=1S/C15H18N4/c1-12-2-4-13(5-3-12)14-6-7-15(18-17-14)19-10-8-16-9-11-19/h2-7,16H,8-11H2,1H3
• InChIKey: QORSPTWXNHEJGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07386352
• PubChem SID: 162100614
• PubChem CID: 24252623

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45427695
• LogD (pH = 7.4): 1.1304903
• Log P: 2.4888735
• Molar Refractivity: 79.0673 cm^3
• Polarizability: 30.607542 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.708

Product Information

• Purity: 95%