ethyl 6-phenylimidazo[2,1-b][1,3]thiazole-2-carboxylate hydrobromide

• ChemBase ID: 44533
• Molecular Formular: C14H13BrN2O2S
• Molecular Mass: 353.23422
• Monoisotopic Mass: 351.98811067
• SMILES: c12n(cc(s2)C(=O)OCC)cc(n1)c1ccccc1.Br
• Canonical SMILES: CCOC(=O)c1sc2n(c1)cc(n2)c1ccccc1.Br
• InChI: InChI=1S/C14H12N2O2S.BrH/c1-2-18-13(17)12-9-16-8-11(15-14(16)19-12)10-6-4-3-5-7-10;/h3-9H,2H2,1H3;1H
• InChIKey: QXSONYQHYXZVFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-phenylimidazo[2,1-b][1,3]thiazole-2-carboxylate hydrobromide
• IUPAC Traditional name: ethyl 6-phenylimidazo[2,1-b][1,3]thiazole-2-carboxylate hydrobromide
• Synonyms: Ethyl 6-phenylimidazo[2,1-b][1,3]thiazole-2-carboxylate hydrobromide

Database IDs

• MDL Number: MFCD11553071
• PubChem SID: 162049296
• PubChem CID: 45588403

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5697448
• LogD (pH = 7.4): 3.5708854
• Log P: 3.5709
• Molar Refractivity: 84.8346 cm^3
• Polarizability: 29.206276 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222 °C; 220-222°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%