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

• ChemBase ID: 54378
• Molecular Formular: C8H7BrN2O2S
• Molecular Mass: 275.12238
• Monoisotopic Mass: 273.94116047
• SMILES: c12nc(cn1cc(s2)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn2c(n1)sc(c2)Br
• InChI: InChI=1S/C8H7BrN2O2S/c1-2-13-7(12)5-3-11-4-6(9)14-8(11)10-5/h3-4H,2H2,1H3
• InChIKey: AMWIMQLEHJSRIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18426515
• PubChem SID: 162059141
• PubChem CID: 12744614

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8495482
• LogD (pH = 7.4): 1.8495994
• Log P: 1.8496
• Molar Refractivity: 66.697 cm^3
• Polarizability: 21.390785 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200 (dec) °C; 198-200°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%