ethyl 2-methyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 64318
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: c1(sc(nc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(s1)C
• InChI: InChI=1S/C7H9NO2S/c1-3-10-7(9)6-4-8-5(2)11-6/h4H,3H2,1-2H3
• InChIKey: ORCQTMZHDQSNOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-methyl-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 2-methylthiazole-5-carboxylate; 5-(Ethoxycarbonyl)-2-methyl-1,3-thiazole; Ethyl 2-methyl-1,3-thiazole-5-carboxylate

Database IDs

• CAS Number: 79836-78-5
• MDL Number: MFCD03840442
• PubChem SID: 162030057
• PubChem CID: 12808791

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2477944
• LogD (pH = 7.4): 1.2478273
• Log P: 1.2478276
• Molar Refractivity: 42.2651 cm^3
• Polarizability: 16.226082 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%