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

• ChemBase ID: 39932
• Molecular Formular: C13H13NO3S
• Molecular Mass: 263.31222
• Monoisotopic Mass: 263.06161428
• SMILES: c1(nc(sc1)c1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)c1ccc(cc1)OC
• InChI: InChI=1S/C13H13NO3S/c1-3-17-13(15)11-8-18-12(14-11)9-4-6-10(16-2)7-5-9/h4-8H,3H2,1-2H3
• InChIKey: IZEUWGPRBNUAFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
• Synonyms: Ethyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate; Ethyl 2-(4-methoxyphenyl)thiazole-4-carboxylate; 2-(4-Methoxy-phenyl)-thiazole-4-carboxylic acid ethyl ester

Database IDs

• CAS Number: 57677-79-9
• MDL Number: MFCD06738343
• PubChem SID: 161003239
• PubChem CID: 10400532

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0452719
• LogD (pH = 7.4): 3.0452728
• Log P: 3.0452728
• Molar Refractivity: 79.2331 cm^3
• Polarizability: 27.19029 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96 °C; 94-96°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 96%; 98%