ethyl 2,4-dimethyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 32567
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: s1c(nc(c1C(=O)OCC)C)C
• Canonical SMILES: CCOC(=O)c1sc(nc1C)C
• InChI: InChI=1S/C8H11NO2S/c1-4-11-8(10)7-5(2)9-6(3)12-7/h4H2,1-3H3
• InChIKey: BXOIIRQIGYJTTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 2,4-dimethylthiazole-5-carboxylate; Ethyl 2,4-dimethylthiazole-5-carboxylate; ethyl 2,4-dimethyl-1,3-thiazole-5-carboxylate; 2,4-二甲基噻唑-5-羧酸乙酯

Database IDs

• CAS Number: 7210-77-7
• MDL Number: MFCD00052874
• PubChem SID: 160995874
• PubChem CID: 603810

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3791733
• LogD (pH = 7.4): 1.3791975
• Log P: 1.3791978
• Molar Refractivity: 46.8566 cm^3
• Polarizability: 17.97052 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-50 °C; 48-50°C
• Flash Point: >110 °C; >230 °F
• Partition Coefficient: 1.415
• Hydrophobicity(logP): 2.104

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C8H11NO2S

DETAILS

Sigma Aldrich - 717428

Packaging
1 g in glass bottle