4-(chloromethyl)-2-(2,4-dimethoxyphenyl)-1,3-thiazole

• ChemBase ID: 254758
• Molecular Formular: C12H12ClNO2S
• Molecular Mass: 269.74718
• Monoisotopic Mass: 269.02772731
• SMILES: c1(nc(cs1)CCl)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1scc(n1)CCl
• InChI: InChI=1S/C12H12ClNO2S/c1-15-9-3-4-10(11(5-9)16-2)12-14-8(6-13)7-17-12/h3-5,7H,6H2,1-2H3
• InChIKey: VSGHNBRTGHXMCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-(2,4-dimethoxyphenyl)-1,3-thiazole
• IUPAC Traditional name: 4-(chloromethyl)-2-(2,4-dimethoxyphenyl)-1,3-thiazole
• Synonyms: 4-(chloromethyl)-2-(2,4-dimethoxyphenyl)-1,3-thiazole

Database IDs

• MDL Number: MFCD06655332
• PubChem SID: 164310668
• PubChem CID: 4961960

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0101144
• LogD (pH = 7.4): 3.0101795
• Log P: 3.0101802
• Molar Refractivity: 78.6391 cm^3
• Polarizability: 27.099483 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.67

Product Information

• Purity: 95%