ethyl 1,3-thiazole-4-carboxylate

• ChemBase ID: 64119
• Molecular Formular: C6H7NO2S
• Molecular Mass: 157.19028
• Monoisotopic Mass: 157.01974947
• SMILES: c1(ncsc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cscn1
• InChI: InChI=1S/C6H7NO2S/c1-2-9-6(8)5-3-10-4-7-5/h3-4H,2H2,1H3
• InChIKey: XDOKFEJMEJKVGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 1,3-thiazole-4-carboxylate
• Synonyms: Ethyl 1,3-thiazole-4-carboxylate 97%; ethyl 1,3-thiazole-4-carboxylate; 4-Thiazolecarboxylic Acid Ethyl Ester; 4-Ethoxycarbonylthiazole; Ethyl 4-Thiazolecarboxylate; Ethyl thiazole-4-carboxylate

Database IDs

• CAS Number: 14527-43-6
• MDL Number: MFCD03788566
• PubChem SID: 162029858
• PubChem CID: 5003096

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1781727
• LogD (pH = 7.4): 1.1781738
• Log P: 1.1781739
• Molar Refractivity: 37.6683 cm^3
• Polarizability: 14.478321 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ether; Ethyl Acetate
• Apperance: Pale-Yellow Crystalline Solid
• Melting Point: 51-55°C
• Boiling Point: 130°C/12mm
• Flash Point: >110°C
• Hydrophobicity(logP): 0.706

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%