3-methoxy-6-(piperazin-1-yl)pyridazine

• ChemBase ID: 115407
• Molecular Formular: C9H14N4O
• Molecular Mass: 194.23366
• Monoisotopic Mass: 194.11676109
• SMILES: n1c(N2CCNCC2)ccc(n1)OC
• Canonical SMILES: COc1ccc(nn1)N1CCNCC1
• InChI: InChI=1S/C9H14N4O/c1-14-9-3-2-8(11-12-9)13-6-4-10-5-7-13/h2-3,10H,4-7H2,1H3
• InChIKey: UHUQMOCHDLJAKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652884
• PubChem SID: 162100931
• PubChem CID: 20437727

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.568598
• LogD (pH = 7.4): -0.9891419
• Log P: 0.37916273
• Molar Refractivity: 56.0386 cm^3
• Polarizability: 20.382113 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.85

Product Information

• Purity: 95+%