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

• ChemBase ID: 235737
• Molecular Formular: C12H13Cl2NO2S
• Molecular Mass: 306.20812
• Monoisotopic Mass: 305.00440502
• SMILES: n1c(scc1CCl)c1cc(c(cc1)OC)OC.Cl
• Canonical SMILES: COc1cc(ccc1OC)c1scc(n1)CCl.Cl
• InChI: InChI=1S/C12H12ClNO2S.ClH/c1-15-10-4-3-8(5-11(10)16-2)12-14-9(6-13)7-17-12;/h3-5,7H,6H2,1-2H3;1H
• InChIKey: SCVPWOZFKMIFNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 55315-32-7
• MDL Number: MFCD07288348
• PubChem SID: 164291647
• PubChem CID: 16196271

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0100708
• LogD (pH = 7.4): 3.0101788
• Log P: 3.0101802
• Molar Refractivity: 78.6391 cm^3
• Polarizability: 27.096077 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 2.88

Product Information

• Purity: 95%
• Salt Data: HCl