4-(3,4-dimethoxyphenyl)-2-methyl-1,3-thiazole

• ChemBase ID: 229161
• Molecular Formular: C12H13NO2S
• Molecular Mass: 235.30212
• Monoisotopic Mass: 235.06669966
• SMILES: n1c(csc1C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1csc(n1)C
• InChI: InChI=1S/C12H13NO2S/c1-8-13-10(7-16-8)9-4-5-11(14-2)12(6-9)15-3/h4-7H,1-3H3
• InChIKey: VVVWTJUBHPSWNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dimethoxyphenyl)-2-methyl-1,3-thiazole
• IUPAC Traditional name: 4-(3,4-dimethoxyphenyl)-2-methyl-1,3-thiazole
• Synonyms: 4-(3,4-Dimethoxy-phenyl)-2-methyl-thiazole

Database IDs

• MDL Number: MFCD03965860
• PubChem SID: 164285071
• PubChem CID: 332398

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4723685
• LogD (pH = 7.4): 2.4728305
• Log P: 2.4728365
• Molar Refractivity: 63.3977 cm^3
• Polarizability: 25.839493 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 2.817

Product Information

• Purity: 95%