ethyl 2-[4-(bromomethyl)phenyl]-1,3-thiazole-5-carboxylate

• ChemBase ID: 807503
• Molecular Formular: C13H12BrNO2S
• Molecular Mass: 326.20888
• Monoisotopic Mass: 324.97721163
• SMILES: s1c(ncc1C(=O)OCC)c1ccc(cc1)CBr
• Canonical SMILES: CCOC(=O)c1cnc(s1)c1ccc(cc1)CBr
• InChI: InChI=1S/C13H12BrNO2S/c1-2-17-13(16)11-8-15-12(18-11)10-5-3-9(7-14)4-6-10/h3-6,8H,2,7H2,1H3
• InChIKey: XPGFKORWGMQLPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-(bromomethyl)phenyl]-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-[4-(bromomethyl)phenyl]-1,3-thiazole-5-carboxylate
• Synonyms: 2-(4-BROMOMETHYL-PHENYL)-THIAZOLE-5-CARBOXYLIC ACID ETHYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9222665
• LogD (pH = 7.4): 3.9222705
• Log P: 3.9222705
• Molar Refractivity: 85.7764 cm^3
• Polarizability: 29.223007 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%