ethyl 2-methyl-1,3-thiazole-4-carboxylate

• ChemBase ID: 54139
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: c1(C(=O)OCC)csc(n1)C
• Canonical SMILES: CCOC(=O)c1csc(n1)C
• InChI: InChI=1S/C7H9NO2S/c1-3-10-7(9)6-4-11-5(2)8-6/h4H,3H2,1-2H3
• InChIKey: QWWPUBQHZFHZSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-methyl-1,3-thiazole-4-carboxylate
• Synonyms: Ethyl 2-methylthiazole-4-carboxylate; 4-(Ethoxycarbonyl)-2-methyl-1,3-thiazole; Ethyl 2-methyl-1,3-thiazole-4-carboxylate; 2-Methylthiazole 4-carboxylic acid ethyl ester; Ethyl 2-methylthiazole-4-carboxylate; 2-甲基噻唑 4-羧酸乙酯; 2-甲基噻唑-4-甲酸乙酯

Database IDs

• CAS Number: 6436-59-5
• MDL Number: MFCD00156148
• PubChem SID: 162058902
• PubChem CID: 293353

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3012307
• LogD (pH = 7.4): 1.3012384
• Log P: 1.3012385
• Molar Refractivity: 42.109 cm^3
• Polarizability: 16.222364 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-56°C; 54-58 °C

Safety Information

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

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H9NO2S

DETAILS

Sigma Aldrich - 716308

Packaging
1, 5 g in glass bottle