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

• ChemBase ID: 807400
• Molecular Formular: C13H12BrNO2S
• Molecular Mass: 326.20888
• Monoisotopic Mass: 324.97721163
• SMILES: s1c(nc(c1)c1ccc(cc1)CBr)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1scc(n1)c1ccc(cc1)CBr
• InChI: InChI=1S/C13H12BrNO2S/c1-2-17-13(16)12-15-11(8-18-12)10-5-3-9(7-14)4-6-10/h3-6,8H,2,7H2,1H3
• InChIKey: IQYHPHHTKHJIOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[4-(bromomethyl)phenyl]-1,3-thiazole-2-carboxylate
• IUPAC Traditional name: ethyl 4-[4-(bromomethyl)phenyl]-1,3-thiazole-2-carboxylate
• Synonyms: 4-(4-BROMOMETHYL-PHENYL)-THIAZOLE-2-CARBOXYLIC ACID ETHYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9756813
• LogD (pH = 7.4): 3.9756815
• Log P: 3.9756815
• Molar Refractivity: 75.1321 cm^3
• Polarizability: 29.851828 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%