ethyl 4-bromo-1,3-thiazole-5-carboxylate

• ChemBase ID: 69388
• Molecular Formular: C6H6BrNO2S
• Molecular Mass: 236.08634
• Monoisotopic Mass: 234.93026144
• SMILES: s1cnc(c1C(=O)OCC)Br
• Canonical SMILES: CCOC(=O)c1scnc1Br
• InChI: InChI=1S/C6H6BrNO2S/c1-2-10-6(9)4-5(7)8-3-11-4/h3H,2H2,1H3
• InChIKey: BPHMYUZUYGXGTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-bromo-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-bromo-1,3-thiazole-5-carboxylate
• Synonyms: 4-Bromo-5-thiazolecarboxylic acid ethyl ester

Database IDs

• CAS Number: 152300-60-2
• PubChem SID: 162035114
• PubChem CID: 19017717

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0990374
• LogD (pH = 7.4): 2.0990376
• Log P: 2.0990376
• Molar Refractivity: 46.2894 cm^3
• Polarizability: 17.591715 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%