4-(4-bromophenyl)-N-methyl-1,3-thiazol-2-amine hydrobromide

• ChemBase ID: 54704
• Molecular Formular: C10H10Br2N2S
• Molecular Mass: 350.0728
• Monoisotopic Mass: 347.89314333
• SMILES: n1c(scc1c1ccc(cc1)Br)NC.Br
• Canonical SMILES: CNc1scc(n1)c1ccc(cc1)Br.Br
• InChI: InChI=1S/C10H9BrN2S.BrH/c1-12-10-13-9(6-14-10)7-2-4-8(11)5-3-7;/h2-6H,1H3,(H,12,13);1H
• InChIKey: LXVKJHYMWFWMME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)-N-methyl-1,3-thiazol-2-amine hydrobromide
• IUPAC Traditional name: 4-(4-bromophenyl)-N-methyl-1,3-thiazol-2-amine hydrobromide
• Synonyms: 4-[2-(Methylamino)-1,3-thiazol-4-yl]bromobenzene hydrobromide; 4-(4-Bromophenyl)-N-methyl-1,3-thiazol-2-amine hydrobromide; 4-(4-Bromophenyl)-2-(methylamino)-1,3-thiazole hydrobromide 95+%; 4-(4-Bromophenyl)-N-methyl-1,3-thiazol-2-amine hydrobromide

Database IDs

• MDL Number: MFCD18803522
• PubChem SID: 162059467
• PubChem CID: 53396429

CALCULATED PROPERTIES

• Acid pKa: 16.71709
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5896351
• LogD (pH = 7.4): 3.5908792
• Log P: 3.590895
• Molar Refractivity: 63.3205 cm^3
• Polarizability: 24.74504 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192 °C; 190-192°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%