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

• ChemBase ID: 254735
• Molecular Formular: C8H13Cl3N4
• Molecular Mass: 271.57462
• Monoisotopic Mass: 270.02057948
• SMILES: n1c(N2CCNCC2)ccc(n1)Cl.Cl.Cl
• Canonical SMILES: Clc1ccc(nn1)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C8H11ClN4.2ClH/c9-7-1-2-8(12-11-7)13-5-3-10-4-6-13;;/h1-2,10H,3-6H2;2*1H
• InChIKey: WXSMUDUTYCDGDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 56392-83-7
• MDL Number: MFCD09863358
• PubChem SID: 164310645
• PubChem CID: 43810498

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

• Melting Point: 294 - 296°C
• Hydrophobicity(logP): -0.191

Product Information

• Purity: 95%