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

• ChemBase ID: 114296
• Molecular Formular: C9H8ClN3S
• Molecular Mass: 225.69792
• Monoisotopic Mass: 225.01274595
• SMILES: c1(c(nc(s1)C)C)c1nnc(cc1)Cl
• Canonical SMILES: Clc1ccc(nn1)c1sc(nc1C)C
• InChI: InChI=1S/C9H8ClN3S/c1-5-9(14-6(2)11-5)7-3-4-8(10)13-12-7/h3-4H,1-2H3
• InChIKey: AOEASRKROYFFDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652715
• PubChem SID: 162099319
• PubChem CID: 33676329

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5425947
• LogD (pH = 7.4): 1.5430292
• Log P: 1.5430348
• Molar Refractivity: 58.4194 cm^3
• Polarizability: 22.762417 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.057

Product Information

• Purity: 95+%