4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-amine hydrobromide

• ChemBase ID: 260361
• Molecular Formular: C12H15BrN2S
• Molecular Mass: 299.2299
• Monoisotopic Mass: 298.01393149
• SMILES: n1c(sc(c1C)Cc1ccc(cc1)C)N.Br
• Canonical SMILES: Cc1ccc(cc1)Cc1sc(nc1C)N.Br
• InChI: InChI=1S/C12H14N2S.BrH/c1-8-3-5-10(6-4-8)7-11-9(2)14-12(13)15-11;/h3-6H,7H2,1-2H3,(H2,13,14);1H
• InChIKey: UWBJOARDXOYVJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-amine hydrobromide
• IUPAC Traditional name: 4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-amine hydrobromide
• Synonyms: 4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-amine hydrobromide

Database IDs

• MDL Number: MFCD12197184
• PubChem SID: 164316271
• PubChem CID: 45791556

CALCULATED PROPERTIES

• Acid pKa: 17.5457
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1961155
• LogD (pH = 7.4): 3.353922
• Log P: 3.3563876
• Molar Refractivity: 64.7481 cm^3
• Polarizability: 24.106974 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): 3.244

Product Information

• Purity: 95%