ethyl 2-(propan-2-yl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 64205
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: c1(nc(sc1)C(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)C(C)C
• InChI: InChI=1S/C9H13NO2S/c1-4-12-9(11)7-5-13-8(10-7)6(2)3/h5-6H,4H2,1-3H3
• InChIKey: AQWWEQDAHKVXMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(propan-2-yl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-isopropyl-1,3-thiazole-4-carboxylate
• Synonyms: Ethyl 2-(prop-2-yl)-1,3-thiazole-4-carboxylate; 4-(Ethoxycarbonyl)-2-(prop-2-yl)-1,3-thiazole; Ethyl 2-isopropyl-1,3-thiazole-4-carboxylate; Ethyl 2-isopropylthiazole-4-carboxylate

Database IDs

• CAS Number: 133047-44-6
• MDL Number: MFCD09025787
• PubChem SID: 162029944
• PubChem CID: 10535999

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.544756
• LogD (pH = 7.4): 2.5447607
• Log P: 2.5447607
• Molar Refractivity: 51.3104 cm^3
• Polarizability: 19.874163 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 96%