3-chloro-6-(4-methyl-2-phenyl-1,3-thiazol-5-yl)pyridazine

• ChemBase ID: 114298
• Molecular Formular: C14H10ClN3S
• Molecular Mass: 287.7673
• Monoisotopic Mass: 287.02839602
• SMILES: c1(sc(nc1C)c1ccccc1)c1nnc(cc1)Cl
• Canonical SMILES: Clc1ccc(nn1)c1sc(nc1C)c1ccccc1
• InChI: InChI=1S/C14H10ClN3S/c1-9-13(11-7-8-12(15)18-17-11)19-14(16-9)10-5-3-2-4-6-10/h2-8H,1H3
• InChIKey: XBAPSUIYQOGVJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652717
• PubChem SID: 162100552
• PubChem CID: 33676337

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4446883
• LogD (pH = 7.4): 3.4447396
• Log P: 3.4447403
• Molar Refractivity: 89.0803 cm^3
• Polarizability: 31.268257 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.719

Product Information

• Purity: 95+%