4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,5,6-trimethyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 254438
• Molecular Formular: C11H12ClN3OS
• Molecular Mass: 269.75048
• Monoisotopic Mass: 269.0389607
• SMILES: c1(c2nc(cs2)CCl)c(=O)n(nc(c1C)C)C
• Canonical SMILES: ClCc1csc(n1)c1c(C)c(C)nn(c1=O)C
• InChI: InChI=1S/C11H12ClN3OS/c1-6-7(2)14-15(3)11(16)9(6)10-13-8(4-12)5-17-10/h5H,4H2,1-3H3
• InChIKey: QOQVBPHWFDJNBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,5,6-trimethyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one
• Synonyms: 4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3(2H)-one

Database IDs

• MDL Number: MFCD09802180
• PubChem SID: 164310348
• PubChem CID: 25490799

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6954682
• LogD (pH = 7.4): 1.6954684
• Log P: 1.6954684
• Molar Refractivity: 68.1736 cm^3
• Polarizability: 25.779314 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.11

Product Information

• Purity: 95%