1-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethan-1-amine hydrochloride

• ChemBase ID: 277942
• Molecular Formular: C12H14BrClN2S
• Molecular Mass: 333.67496
• Monoisotopic Mass: 331.97495914
• SMILES: s1c(c(nc1c1ccc(cc1)Br)C)C(N)C.Cl
• Canonical SMILES: Brc1ccc(cc1)c1nc(c(s1)C(N)C)C.Cl
• InChI: InChI=1S/C12H13BrN2S.ClH/c1-7(14)11-8(2)15-12(16-11)9-3-5-10(13)6-4-9;/h3-7H,14H2,1-2H3;1H
• InChIKey: KXEGBWBFCWVFCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanamine hydrochloride
• Synonyms: 1-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD19982463
• PubChem SID: 164333852
• PubChem CID: 53534952

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.37899077
• LogD (pH = 7.4): 1.8053226
• Log P: 3.2317145
• Molar Refractivity: 81.2586 cm^3
• Polarizability: 28.05935 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 272 - 274°C
• Hydrophobicity(logP): 3.164

Product Information

• Purity: 95%