ethyl 2-{[(tert-butoxy)carbonyl]amino}-1,3-thiazole-5-carboxylate

• ChemBase ID: 44162
• Molecular Formular: C11H16N2O4S
• Molecular Mass: 272.32074
• Monoisotopic Mass: 272.083078
• SMILES: c1(sc(nc1)NC(=O)OC(C)(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(s1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H16N2O4S/c1-5-16-8(14)7-6-12-9(18-7)13-10(15)17-11(2,3)4/h6H,5H2,1-4H3,(H,12,13,15)
• InChIKey: HFYFUEBSUSRJIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[(tert-butoxy)carbonyl]amino}-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-[(tert-butoxycarbonyl)amino]-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 2-[(tert-butoxycarbonyl)amino]-1,3-thiazole-5-carboxylate; ETHYL 2-BOC-AMINOTHIAZOLE-5-CARBOXYLATE; Ethyl 2-amino-1,3-thiazole-5-carboxylate, N-BOC protected 98%

Database IDs

• CAS Number: 302964-01-8
• MDL Number: MFCD06409216
• PubChem SID: 162048925
• PubChem CID: 7213140

CALCULATED PROPERTIES

• Acid pKa: 12.018046
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7199736
• LogD (pH = 7.4): 2.719964
• Log P: 2.719974
• Molar Refractivity: 67.5899 cm^3
• Polarizability: 25.648218 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C; 198 - 200 °C; 198-200°C

Safety Information

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

Product Information

• Purity: >95%; 98%