methyl 2-[(4-bromophenyl)methyl]-1,3-thiazole-4-carboxylate

• ChemBase ID: 810886
• Molecular Formular: C12H10BrNO2S
• Molecular Mass: 312.1823
• Monoisotopic Mass: 310.96156157
• SMILES: s1c(nc(c1)C(=O)OC)Cc1ccc(cc1)Br
• Canonical SMILES: COC(=O)c1csc(n1)Cc1ccc(cc1)Br
• InChI: InChI=1S/C12H10BrNO2S/c1-16-12(15)10-7-17-11(14-10)6-8-2-4-9(13)5-3-8/h2-5,7H,6H2,1H3
• InChIKey: PVXRPIIADRQZNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(4-bromophenyl)methyl]-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 2-[(4-bromophenyl)methyl]-1,3-thiazole-4-carboxylate
• Synonyms: 2-(4-BROMO-BENZYL)-THIAZOLE-4-CARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 885279-50-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.54752
• LogD (pH = 7.4): 3.547523
• Log P: 3.547523
• Molar Refractivity: 69.7051 cm^3
• Polarizability: 26.79085 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%