ethyl 2-(bromomethyl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 804436
• Molecular Formular: C7H8BrNO2S
• Molecular Mass: 250.11292
• Monoisotopic Mass: 248.9459115
• SMILES: s1c(nc(c1)C(=O)OCC)CBr
• Canonical SMILES: CCOC(=O)c1csc(n1)CBr
• InChI: InChI=1S/C7H8BrNO2S/c1-2-11-7(10)5-4-12-6(3-8)9-5/h4H,2-3H2,1H3
• InChIKey: LHVYKGHESZRJJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(bromomethyl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(bromomethyl)-1,3-thiazole-4-carboxylate
• Synonyms: ETHYL 2-(BROMOMETHYL)-1,3-THIAZOLE-4-CARBOXYLATE

Database IDs

• CAS Number: 78502-71-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0240772
• LogD (pH = 7.4): 2.0240777
• Log P: 2.0240777
• Molar Refractivity: 49.8457 cm^3
• Polarizability: 19.230978 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%