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

• ChemBase ID: 68874
• Molecular Formular: C6H6BrNO2S
• Molecular Mass: 236.08634
• Monoisotopic Mass: 234.93026144
• SMILES: s1cnc(c1Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncsc1Br
• InChI: InChI=1S/C6H6BrNO2S/c1-2-10-6(9)4-5(7)11-3-8-4/h3H,2H2,1H3
• InChIKey: QKZGUSXVOYLZTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-bromo-1,3-thiazole-4-carboxylate
• Synonyms: Ethyl 5-bromothiazole-4-carboxylate

Database IDs

• CAS Number: 61830-23-7
• MDL Number: MFCD10699175
• PubChem SID: 162034604
• PubChem CID: 12361218

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1129224
• LogD (pH = 7.4): 2.1129224
• Log P: 2.1129224
• Molar Refractivity: 44.451 cm^3
• Polarizability: 17.572115 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+%