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

• ChemBase ID: 262701
• Molecular Formular: C12H12ClNO2S
• Molecular Mass: 269.74718
• Monoisotopic Mass: 269.02772731
• SMILES: n1c(scc1CCl)COc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCc1scc(n1)CCl
• InChI: InChI=1S/C12H12ClNO2S/c1-15-10-2-4-11(5-3-10)16-7-12-14-9(6-13)8-17-12/h2-5,8H,6-7H2,1H3
• InChIKey: HUBOMJBOQLQYCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11178174
• PubChem SID: 164318611
• PubChem CID: 28354796

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7830284
• LogD (pH = 7.4): 2.7830493
• Log P: 2.7830496
• Molar Refractivity: 67.4771 cm^3
• Polarizability: 26.440495 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.824

Product Information

• Purity: 95%