ethyl 2-amino-5-tert-butyl-1,3-thiazole-4-carboxylate

• ChemBase ID: 802903
• Molecular Formular: C10H16N2O2S
• Molecular Mass: 228.31124
• Monoisotopic Mass: 228.09324876
• SMILES: s1c(nc(c1C(C)(C)C)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1nc(sc1C(C)(C)C)N
• InChI: InChI=1S/C10H16N2O2S/c1-5-14-8(13)6-7(10(2,3)4)15-9(11)12-6/h5H2,1-4H3,(H2,11,12)
• InChIKey: DMURGDABYIUUTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5-tert-butyl-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-amino-5-tert-butyl-1,3-thiazole-4-carboxylate
• Synonyms: ETHYL 5-TERT-BUTYL-2-AMINOTHIAZOLE-4-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 16.900814
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7102342
• LogD (pH = 7.4): 2.710984
• Log P: 2.7109935
• Molar Refractivity: 60.292 cm^3
• Polarizability: 22.857424 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%