ethyl 2-hydroxy-1,3-thiazole-4-carboxylate

• ChemBase ID: 247189
• Molecular Formular: C6H7NO3S
• Molecular Mass: 173.18968
• Monoisotopic Mass: 173.01466409
• SMILES: c1(nc(sc1)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)O
• InChI: InChI=1S/C6H7NO3S/c1-2-10-5(8)4-3-11-6(9)7-4/h3H,2H2,1H3,(H,7,9)
• InChIKey: FISQGIBFVQGVPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-hydroxy-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-hydroxy-1,3-thiazole-4-carboxylate
• Synonyms: ethyl 2-hydroxy-1,3-thiazole-4-carboxylate

Database IDs

• MDL Number: MFCD16617893
• PubChem SID: 164303099
• PubChem CID: 15266297

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 1.5585377
• LogD (pH = 7.4): 1.5341686
• Log P: 1.5588585
• Molar Refractivity: 39.1225 cm^3
• Polarizability: 15.174037 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.615276
• H Acceptors: 3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.095

Product Information

• Purity: 95%