ethyl 1,3-thiazole-5-carboxylate

• ChemBase ID: 68020
• Molecular Formular: C6H7NO2S
• Molecular Mass: 157.19028
• Monoisotopic Mass: 157.01974947
• SMILES: s1cncc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cncs1
• InChI: InChI=1S/C6H7NO2S/c1-2-9-6(8)5-3-7-4-10-5/h3-4H,2H2,1H3
• InChIKey: CIPMPQGRFNDLAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 5-thiazolecarboxylate; 5-(Ethoxycarbonyl)-1,3-thiazole; Ethyl 1,3-thiazole-5-carboxylate 98%; ethyl thiazole-5-carboxylate

Database IDs

• CAS Number: 32955-22-9
• MDL Number: MFCD06205069
• PubChem SID: 162033752
• PubChem CID: 459108

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1247617
• LogD (pH = 7.4): 1.1247629
• Log P: 1.1247629
• Molar Refractivity: 37.8244 cm^3
• Polarizability: 14.482059 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 14°C
• Boiling Point: 77-78°C/2mm

Safety Information

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

Product Information

• Purity: 95+%; 98%