ethyl 4-hydroxy-2-(thiophen-2-yl)-1,3-thiazole-5-carboxylate

• ChemBase ID: 43361
• Molecular Formular: C10H9NO3S2
• Molecular Mass: 255.31336
• Monoisotopic Mass: 255.00238515
• SMILES: c1(c(nc(s1)c1sccc1)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1O)c1cccs1
• InChI: InChI=1S/C10H9NO3S2/c1-2-14-10(13)7-8(12)11-9(16-7)6-4-3-5-15-6/h3-5,12H,2H2,1H3
• InChIKey: PJRXOHCXRAOUSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-2-(thiophen-2-yl)-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-2-(thiophen-2-yl)-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 4-hydroxy-2-(thien-2-yl)-1,3-thiazole-5-carboxylate; Ethyl 4-hydroxy-2-(2-thienyl)-1,3-thiazole-5-carboxylate

Database IDs

• CAS Number: 924869-00-1
• MDL Number: MFCD08444005
• PubChem SID: 162048124
• PubChem CID: 18526100

CALCULATED PROPERTIES

• Acid pKa: 10.251807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.867566
• LogD (pH = 7.4): 3.8669853
• Log P: 3.8675735
• Molar Refractivity: 72.1103 cm^3
• Polarizability: 24.04612 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130 °C; 128-130°C

Safety Information

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

Product Information

• Purity: >95%