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

• ChemBase ID: 258635
• Molecular Formular: C11H12BrClN2S
• Molecular Mass: 319.64838
• Monoisotopic Mass: 317.95930907
• SMILES: c1(ncc(s1)Cc1cc(c(cc1)Br)C)N.Cl
• Canonical SMILES: Nc1ncc(s1)Cc1ccc(c(c1)C)Br.Cl
• InChI: InChI=1S/C11H11BrN2S.ClH/c1-7-4-8(2-3-10(7)12)5-9-6-14-11(13)15-9;/h2-4,6H,5H2,1H3,(H2,13,14);1H
• InChIKey: RBCSBIXHZPBULW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11795704
• PubChem SID: 164314545
• PubChem CID: 42933696

CALCULATED PROPERTIES

• Acid pKa: 17.435543
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7983353
• LogD (pH = 7.4): 3.990506
• Log P: 3.9937701
• Molar Refractivity: 67.7794 cm^3
• Polarizability: 25.15738 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 3.658

Product Information

• Purity: 95%