2-(5-bromo-2-methoxyphenyl)-4-(chloromethyl)-1,3-thiazole hydrochloride

• ChemBase ID: 234715
• Molecular Formular: C11H10BrCl2NOS
• Molecular Mass: 355.0782
• Monoisotopic Mass: 352.90435231
• SMILES: c1(nc(cs1)CCl)c1c(ccc(c1)Br)OC.Cl
• Canonical SMILES: COc1ccc(cc1c1scc(n1)CCl)Br.Cl
• InChI: InChI=1S/C11H9BrClNOS.ClH/c1-15-10-3-2-7(12)4-9(10)11-14-8(5-13)6-16-11;/h2-4,6H,5H2,1H3;1H
• InChIKey: FCBRBGAFRAPDLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-2-methoxyphenyl)-4-(chloromethyl)-1,3-thiazole hydrochloride
• IUPAC Traditional name: 2-(5-bromo-2-methoxyphenyl)-4-(chloromethyl)-1,3-thiazole hydrochloride
• Synonyms: 2-(5-bromo-2-methoxyphenyl)-4-(chloromethyl)-1,3-thiazole hydrochloride

Database IDs

• MDL Number: MFCD07287966
• PubChem SID: 164290625
• PubChem CID: 16196025

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9365494
• LogD (pH = 7.4): 3.9366035
• Log P: 3.9366043
• Molar Refractivity: 79.7987 cm^3
• Polarizability: 27.428143 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 3.545

Product Information

• Purity: 95%
• Salt Data: HCl