3-(dimethyl-1,3-thiazol-5-yl)-6-(piperazin-1-yl)pyridazine

• ChemBase ID: 114466
• Molecular Formular: C13H17N5S
• Molecular Mass: 275.37258
• Monoisotopic Mass: 275.12046657
• SMILES: c1(c(nc(s1)C)C)c1nnc(N2CCNCC2)cc1
• Canonical SMILES: Cc1sc(c(n1)C)c1ccc(nn1)N1CCNCC1
• InChI: InChI=1S/C13H17N5S/c1-9-13(19-10(2)15-9)11-3-4-12(17-16-11)18-7-5-14-6-8-18/h3-4,14H,5-8H2,1-2H3
• InChIKey: OIANFFBQAKEGLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethyl-1,3-thiazol-5-yl)-6-(piperazin-1-yl)pyridazine
• IUPAC Traditional name: 3-(dimethyl-1,3-thiazol-5-yl)-6-(piperazin-1-yl)pyridazine
• Synonyms: 3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-piperazin-1-ylpyridazine

Database IDs

• MDL Number: MFCD21091650
• PubChem SID: 162101235
• PubChem CID: 52903516

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0502176
• LogD (pH = 7.4): -0.45890635
• Log P: 0.88538593
• Molar Refractivity: 78.0508 cm^3
• Polarizability: 30.09951 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.637

Product Information

• Purity: 95%