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

• ChemBase ID: 114453
• Molecular Formular: C9H14N4
• Molecular Mass: 178.23426
• Monoisotopic Mass: 178.12184647
• SMILES: n1c(N2CCNCC2)ccc(n1)C
• Canonical SMILES: Cc1ccc(nn1)N1CCNCC1
• InChI: InChI=1S/C9H14N4/c1-8-2-3-9(12-11-8)13-6-4-10-5-7-13/h2-3,10H,4-7H2,1H3
• InChIKey: VJRHTFKXROTZLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 219635-87-7
• MDL Number: MFCD14621010
• PubChem SID: 162099522
• PubChem CID: 24252621

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8847775
• LogD (pH = 7.4): -1.2925038
• Log P: 0.07374664
• Molar Refractivity: 53.8534 cm^3
• Polarizability: 19.609587 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.748

Product Information

• Purity: 95+%