ethyl 4-methyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 43998
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: c1(c(ncs1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1scnc1C
• InChI: InChI=1S/C7H9NO2S/c1-3-10-7(9)6-5(2)8-4-11-6/h4H,3H2,1-2H3
• InChIKey: WISQBJLUORKXNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-methyl-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 4-methyl-1,3-thiazole-5-carboxylate; 5-(Ethoxycarbonyl)-4-methyl-1,3-thiazole

Database IDs

• CAS Number: 20582-55-2
• MDL Number: MFCD00626873
• PubChem SID: 162048761
• PubChem CID: 298610

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2561294
• LogD (pH = 7.4): 1.2561331
• Log P: 1.2561331
• Molar Refractivity: 42.4159 cm^3
• Polarizability: 16.223648 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Hydrophobicity(logP): 1.605

Safety Information

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

Product Information

• Purity: >95%; 95%; 95+%