3-(2-methoxyphenyl)-6-(piperazin-1-yl)pyridazine

• ChemBase ID: 114548
• Molecular Formular: C15H18N4O
• Molecular Mass: 270.32962
• Monoisotopic Mass: 270.14806122
• SMILES: n1nc(c2c(OC)cccc2)ccc1N1CCNCC1
• Canonical SMILES: COc1ccccc1c1ccc(nn1)N1CCNCC1
• InChI: InChI=1S/C15H18N4O/c1-20-14-5-3-2-4-12(14)13-6-7-15(18-17-13)19-10-8-16-9-11-19/h2-7,16H,8-11H2,1H3
• InChIKey: DKJLCEORAIHAMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21335062
• PubChem SID: 162100663
• PubChem CID: 56766270

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1214669
• LogD (pH = 7.4): 0.4658479
• Log P: 1.8177809
• Molar Refractivity: 80.4893 cm^3
• Polarizability: 31.333313 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.364

Product Information

• Purity: 95+%