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

• ChemBase ID: 260368
• Molecular Formular: C12H15BrN2S
• Molecular Mass: 299.2299
• Monoisotopic Mass: 298.01393149
• SMILES: n1c(sc(c1C)Cc1c(C)cccc1)N.Br
• Canonical SMILES: Nc1sc(c(n1)C)Cc1ccccc1C.Br
• InChI: InChI=1S/C12H14N2S.BrH/c1-8-5-3-4-6-10(8)7-11-9(2)14-12(13)15-11;/h3-6H,7H2,1-2H3,(H2,13,14);1H
• InChIKey: BZFIAIUFLUNKNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197186
• PubChem SID: 164316278
• PubChem CID: 45791560

CALCULATED PROPERTIES

• Acid pKa: 17.540121
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1971796
• LogD (pH = 7.4): 3.3539417
• Log P: 3.3563876
• Molar Refractivity: 64.7481 cm^3
• Polarizability: 24.107296 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 3.194

Product Information

• Purity: 95%