4-methyl-5-{[4-(trifluoromethoxy)phenyl]methyl}-1,3-thiazol-2-amine hydrochloride

• ChemBase ID: 259962
• Molecular Formular: C12H12ClF3N2OS
• Molecular Mass: 324.7496896
• Monoisotopic Mass: 324.03109635
• SMILES: n1c(sc(c1C)Cc1ccc(OC(F)(F)F)cc1)N.Cl
• Canonical SMILES: Nc1nc(c(s1)Cc1ccc(cc1)OC(F)(F)F)C.Cl
• InChI: InChI=1S/C12H11F3N2OS.ClH/c1-7-10(19-11(16)17-7)6-8-2-4-9(5-3-8)18-12(13,14)15;/h2-5H,6H2,1H3,(H2,16,17);1H
• InChIKey: DHBIQVIYJQQAOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-{[4-(trifluoromethoxy)phenyl]methyl}-1,3-thiazol-2-amine hydrochloride
• IUPAC Traditional name: 4-methyl-5-{[4-(trifluoromethoxy)phenyl]methyl}-1,3-thiazol-2-amine hydrochloride
• Synonyms: 4-methyl-5-{[4-(trifluoromethoxy)phenyl]methyl}-1,3-thiazol-2-amine hydrochloride

Database IDs

• MDL Number: MFCD12197082
• PubChem SID: 164315872
• PubChem CID: 42956272

CALCULATED PROPERTIES

• Acid pKa: 17.545626
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.113819
• LogD (pH = 7.4): 4.271612
• Log P: 4.274078
• Molar Refractivity: 62.7772 cm^3
• Polarizability: 24.282751 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 3.773

Product Information

• Purity: 95%