4-(chloromethyl)-2-(4-methylphenoxymethyl)-1,3-thiazole hydrochloride

• ChemBase ID: 251947
• Molecular Formular: C12H13Cl2NOS
• Molecular Mass: 290.20872
• Monoisotopic Mass: 289.0094904
• SMILES: n1c(scc1CCl)COc1ccc(cc1)C.Cl
• Canonical SMILES: ClCc1csc(n1)COc1ccc(cc1)C.Cl
• InChI: InChI=1S/C12H12ClNOS.ClH/c1-9-2-4-11(5-3-9)15-7-12-14-10(6-13)8-16-12;/h2-5,8H,6-7H2,1H3;1H
• InChIKey: CUSJGUUXNZEHTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-(4-methylphenoxymethyl)-1,3-thiazole hydrochloride
• IUPAC Traditional name: 4-(chloromethyl)-2-(4-methylphenoxymethyl)-1,3-thiazole hydrochloride
• Synonyms: 4-(chloromethyl)-2-[(4-methylphenoxy)methyl]-1,3-thiazole hydrochloride

Database IDs

• MDL Number: MFCD08457592
• PubChem SID: 164307857
• PubChem CID: 16351481

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.454121
• LogD (pH = 7.4): 3.454142
• Log P: 3.4541423
• Molar Refractivity: 66.0551 cm^3
• Polarizability: 25.656519 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.234

Product Information

• Purity: 95%
• Salt Data: HCl