ethyl 2-[(oxan-2-yl)amino]-1,3-thiazole-5-carboxylate

• ChemBase ID: 44161
• Molecular Formular: C11H16N2O3S
• Molecular Mass: 256.32134
• Monoisotopic Mass: 256.08816338
• SMILES: c1(sc(nc1)NC1OCCCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(s1)NC1CCCCO1
• InChI: InChI=1S/C11H16N2O3S/c1-2-15-10(14)8-7-12-11(17-8)13-9-5-3-4-6-16-9/h7,9H,2-6H2,1H3,(H,12,13)
• InChIKey: LIIHRJYTSPPSSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(oxan-2-yl)amino]-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-(oxan-2-ylamino)-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 2-(tetrahydro-2H-pyran-2-ylamino)-1,3-thiazole-5-carboxylate

Database IDs

• CAS Number: 1029088-17-2
• MDL Number: MFCD11553044
• PubChem SID: 162048924
• PubChem CID: 43811197

CALCULATED PROPERTIES

• Acid pKa: 8.818698
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1821108
• LogD (pH = 7.4): 2.1669247
• Log P: 2.1823583
• Molar Refractivity: 65.525 cm^3
• Polarizability: 24.793718 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131 °C; 129-131°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%