3-(2,5-dimethoxyphenyl)-6-(piperazin-1-yl)pyridazine

• ChemBase ID: 114547
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: n1nc(c2c(ccc(c2)OC)OC)ccc1N1CCNCC1
• Canonical SMILES: COc1ccc(cc1c1ccc(nn1)N1CCNCC1)OC
• InChI: InChI=1S/C16H20N4O2/c1-21-12-3-5-15(22-2)13(11-12)14-4-6-16(19-18-14)20-9-7-17-8-10-20/h3-6,11,17H,7-10H2,1-2H3
• InChIKey: IXULOQZMJNEBQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)-6-(piperazin-1-yl)pyridazine
• IUPAC Traditional name: 3-(2,5-dimethoxyphenyl)-6-(piperazin-1-yl)pyridazine
• Synonyms: 3-(2,5-dimethoxyphenyl)-6-piperazin-1-ylpyridazine

Database IDs

• PubChem SID: 162106961
• PubChem CID: 56766269

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2784125
• LogD (pH = 7.4): 0.30950138
• Log P: 1.6601096
• Molar Refractivity: 86.9525 cm^3
• Polarizability: 33.835674 Å^3
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.357

Product Information

• Purity: 95+%