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

• ChemBase ID: 292882
• Molecular Formular: C7H9NO3S
• Molecular Mass: 187.21626
• Monoisotopic Mass: 187.03031415
• SMILES: CCOC(=O)c1csc(CO)n1
• Canonical SMILES: CCOC(=O)c1csc(n1)CO
• InChI: InChI=1S/C7H9NO3S/c1-2-11-7(10)5-4-12-6(3-9)8-5/h4,9H,2-3H2,1H3
• InChIKey: ORBNJGCTXHRSBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40235-65-2
• PubChem SID: 180678413
• PubChem CID: 10655181

CALCULATED PROPERTIES

• Acid pKa: 13.199751
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48399034
• LogD (pH = 7.4): 0.48398983
• Log P: 0.48399052
• Molar Refractivity: 43.8112 cm^3
• Polarizability: 16.986607 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%