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

• ChemBase ID: 117483
• Molecular Formular: C8H11ClN4
• Molecular Mass: 198.65274
• Monoisotopic Mass: 198.06722405
• SMILES: n1c(N2CCNCC2)ccc(n1)Cl
• Canonical SMILES: Clc1ccc(nn1)N1CCNCC1
• InChI: InChI=1S/C8H11ClN4/c9-7-1-2-8(12-11-7)13-5-3-10-4-6-13/h1-2,10H,3-6H2
• InChIKey: DXPPQFXYIZTQCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 56392-83-7
• MDL Number: MFCD05858981
• PubChem SID: 162102751
• PubChem CID: 5294926

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1702988
• LogD (pH = 7.4): -0.5811393
• Log P: 0.76659834
• Molar Refractivity: 55.128 cm^3
• Polarizability: 19.813818 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.486

Product Information

• Purity: 95+%