1-(4-bromo-1,3-thiazol-2-yl)-4-methylpiperazine

• ChemBase ID: 77936
• Molecular Formular: C8H12BrN3S
• Molecular Mass: 262.16998
• Monoisotopic Mass: 260.9935304
• SMILES: s1cc(nc1N1CCN(CC1)C)Br
• Canonical SMILES: CN1CCN(CC1)c1scc(n1)Br
• InChI: InChI=1S/C8H12BrN3S/c1-11-2-4-12(5-3-11)8-10-7(9)6-13-8/h6H,2-5H2,1H3
• InChIKey: GHLARJPRKBAWMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-1,3-thiazol-2-yl)-4-methylpiperazine
• IUPAC Traditional name: 1-(4-bromo-1,3-thiazol-2-yl)-4-methylpiperazine
• Synonyms: 4-Bromo-2-(4-methylpiperazin-1-yl)-1,3-thiazole; 1-(4-Bromo-1,3-thiazol-2-yl)-4-methylpiperazine

Database IDs

• CAS Number: 919352-66-2
• MDL Number: MFCD09878991
• PubChem SID: 162042777
• PubChem CID: 43811061

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7779339
• LogD (pH = 7.4): 2.1121106
• Log P: 2.2457266
• Molar Refractivity: 59.6834 cm^3
• Polarizability: 22.207705 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-152°C

Safety Information

• Storage Warning: Corrosive/Keep Cold/Light Sensitive

Product Information

• Purity: 97%; 98%