5-methyl-4-phenyl-1,3-thiazol-2-amine hydrobromide

• ChemBase ID: 229538
• Molecular Formular: C10H11BrN2S
• Molecular Mass: 271.17674
• Monoisotopic Mass: 269.98263136
• SMILES: n1c(c(sc1N)C)c1ccccc1.Br
• Canonical SMILES: Nc1sc(c(n1)c1ccccc1)C.Br
• InChI: InChI=1S/C10H10N2S.BrH/c1-7-9(12-10(11)13-7)8-5-3-2-4-6-8;/h2-6H,1H3,(H2,11,12);1H
• InChIKey: JRSDLPFPTTVTHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-phenyl-1,3-thiazol-2-amine hydrobromide
• IUPAC Traditional name: 5-methyl-4-phenyl-1,3-thiazol-2-amine hydrobromide
• Synonyms: 5-methyl-4-phenyl-1,3-thiazol-2-amine hydrobromide; 5-Methyl-4-phenylthiazol-2-amine hydrobromide

Database IDs

• CAS Number: 30709-67-2
• MDL Number: MFCD07330480; MFCD00617257
• PubChem SID: 164285448
• PubChem CID: 20847963

CALCULATED PROPERTIES

• Acid pKa: 17.66716
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1144366
• LogD (pH = 7.4): 3.1656036
• Log P: 3.166299
• Molar Refractivity: 55.2606 cm^3
• Polarizability: 21.954784 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 2.526

Product Information

• Purity: 95%; 97%; 98%
• Salt Data: HBr