4-(chloromethyl)-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole hydrochloride

• ChemBase ID: 232817
• Molecular Formular: C13H15Cl2NO2S
• Molecular Mass: 320.2347
• Monoisotopic Mass: 319.02005509
• SMILES: n1c(scc1CCl)c1cc(c(cc1)OCC)OC.Cl
• Canonical SMILES: CCOc1ccc(cc1OC)c1scc(n1)CCl.Cl
• InChI: InChI=1S/C13H14ClNO2S.ClH/c1-3-17-11-5-4-9(6-12(11)16-2)13-15-10(7-14)8-18-13;/h4-6,8H,3,7H2,1-2H3;1H
• InChIKey: MXSXWVQMWRTJJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07286000
• PubChem SID: 164288727
• PubChem CID: 16195991

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3668787
• LogD (pH = 7.4): 3.3669868
• Log P: 3.3669882
• Molar Refractivity: 83.3877 cm^3
• Polarizability: 28.930548 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 3.409

Product Information

• Purity: 95%
• Salt Data: HCl