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

• ChemBase ID: 244846
• Molecular Formular: C12H13Cl2NO2S
• Molecular Mass: 306.20812
• Monoisotopic Mass: 305.00440502
• SMILES: c1(nc(cs1)CCl)c1c(c(OC)ccc1)OC.Cl
• Canonical SMILES: COc1c(OC)cccc1c1scc(n1)CCl.Cl
• InChI: InChI=1S/C12H12ClNO2S.ClH/c1-15-10-5-3-4-9(11(10)16-2)12-14-8(6-13)7-17-12;/h3-5,7H,6H2,1-2H3;1H
• InChIKey: XYBYZLRALICDFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07308422
• PubChem SID: 164300756
• PubChem CID: 16196882

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0101275
• LogD (pH = 7.4): 3.0101795
• Log P: 3.0101802
• Molar Refractivity: 78.6391 cm^3
• Polarizability: 27.104456 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.32

Product Information

• Purity: 95%
• Salt Data: HCl