5-(bromomethyl)-2-(4-ethoxyphenyl)-4,5-dihydro-1,3-thiazole hydrobromide

• ChemBase ID: 241578
• Molecular Formular: C12H15Br2NOS
• Molecular Mass: 381.1266
• Monoisotopic Mass: 378.92410911
• SMILES: C1(=NCC(S1)CBr)c1ccc(cc1)OCC.Br
• Canonical SMILES: CCOc1ccc(cc1)C1=NCC(S1)CBr.Br
• InChI: InChI=1S/C12H14BrNOS.BrH/c1-2-15-10-5-3-9(4-6-10)12-14-8-11(7-13)16-12;/h3-6,11H,2,7-8H2,1H3;1H
• InChIKey: UJBKJNALEBTBGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-2-(4-ethoxyphenyl)-4,5-dihydro-1,3-thiazole hydrobromide
• IUPAC Traditional name: 5-(bromomethyl)-2-(4-ethoxyphenyl)-4,5-dihydro-1,3-thiazole hydrobromide
• Synonyms: 5-(bromomethyl)-2-(4-ethoxyphenyl)-4,5-dihydro-1,3-thiazole hydrobromide

Database IDs

• MDL Number: MFCD07311141
• PubChem SID: 164297488
• PubChem CID: 16196770

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.246364
• LogD (pH = 7.4): 3.304401
• Log P: 3.3051934
• Molar Refractivity: 72.8032 cm^3
• Polarizability: 27.7796 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.343

Product Information

• Purity: 95%
• Salt Data: HBr