ethyl 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 40756
• Molecular Formular: C14H15NO4S
• Molecular Mass: 293.3382
• Monoisotopic Mass: 293.07217897
• SMILES: c1(nc(sc1)c1cc(c(cc1)OC)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C14H15NO4S/c1-4-19-14(16)10-8-20-13(15-10)9-5-6-11(17-2)12(7-9)18-3/h5-8H,4H2,1-3H3
• InChIKey: SCCKHOLUIPNHFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
• Synonyms: Ethyl 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate

Database IDs

• CAS Number: 338982-18-6
• MDL Number: MFCD00665469
• PubChem SID: 162045519
• PubChem CID: 2763629

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8876007
• LogD (pH = 7.4): 2.8876016
• Log P: 2.8876016
• Molar Refractivity: 85.6963 cm^3
• Polarizability: 29.730848 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 99 °C; 96-99°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%