ethyl 5-bromo-2-chloro-1,3-thiazole-4-carboxylate

• ChemBase ID: 117521
• Molecular Formular: C6H5BrClNO2S
• Molecular Mass: 270.5314
• Monoisotopic Mass: 268.89128909
• SMILES: c1(c(sc(n1)Cl)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc(sc1Br)Cl
• InChI: InChI=1S/C6H5BrClNO2S/c1-2-11-5(10)3-4(7)12-6(8)9-3/h2H2,1H3
• InChIKey: IAUOQHXDFFIRLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-2-chloro-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-bromo-2-chloro-1,3-thiazole-4-carboxylate
• Synonyms: ethyl 5-bromo-2-chloro-1,3-thiazole-4-carboxylate

Database IDs

• MDL Number: MFCD16615260
• PubChem SID: 162089838
• PubChem CID: 38996182

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0269368
• LogD (pH = 7.4): 3.0269368
• Log P: 3.0269368
• Molar Refractivity: 49.4769 cm^3
• Polarizability: 19.683481 Å^3
• Polar Surface Area: 39.19 Å^2

PROPERTIES

Physical Property

• Partition Coefficient: 3.17

Product Information

• Purity: 95+%