4-chloro-2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazine

• ChemBase ID: 115340
• Molecular Formular: C12H8ClN3S
• Molecular Mass: 261.73002
• Monoisotopic Mass: 261.01274595
• SMILES: c12c(c(nnc2Cl)c2ccccc2)sc(n1)C
• Canonical SMILES: Cc1nc2c(s1)c(nnc2Cl)c1ccccc1
• InChI: InChI=1S/C12H8ClN3S/c1-7-14-10-11(17-7)9(15-16-12(10)13)8-5-3-2-4-6-8/h2-6H,1H3
• InChIKey: RJFSKPPPHAGFQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazine
• IUPAC Traditional name: 4-chloro-2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazine
• Synonyms: 4-chloro-2-methyl-7-phenyl[1,3]thiazolo[4,5-d]pyridazine

Database IDs

• MDL Number: MFCD12401737
• PubChem SID: 162100476
• PubChem CID: 33676958

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8963914
• LogD (pH = 7.4): 2.8963916
• Log P: 2.8963916
• Molar Refractivity: 69.9061 cm^3
• Polarizability: 28.546654 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.911

Product Information

• Purity: 95+%