3-methyl-6-[2-(piperazin-1-yl)ethoxy]pyridazine

• ChemBase ID: 114526
• Molecular Formular: C11H18N4O
• Molecular Mass: 222.28682
• Monoisotopic Mass: 222.14806122
• SMILES: n1nc(ccc1OCCN1CCNCC1)C
• Canonical SMILES: Cc1ccc(nn1)OCCN1CCNCC1
• InChI: InChI=1S/C11H18N4O/c1-10-2-3-11(14-13-10)16-9-8-15-6-4-12-5-7-15/h2-3,12H,4-9H2,1H3
• InChIKey: FPTSVNZZTIGTHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-6-[2-(piperazin-1-yl)ethoxy]pyridazine
• IUPAC Traditional name: 3-methyl-6-[2-(piperazin-1-yl)ethoxy]pyridazine
• Synonyms: 3-methyl-6-(2-piperazin-1-ylethoxy)pyridazine

Database IDs

• MDL Number: MFCD21091684
• PubChem SID: 162099882
• PubChem CID: 52903952

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.3110018
• LogD (pH = 7.4): -1.9914536
• Log P: -0.17332396
• Molar Refractivity: 63.9071 cm^3
• Polarizability: 24.36416 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.666

Product Information

• Purity: 95%