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

• ChemBase ID: 804102
• Molecular Formular: C9H13BrN2S
• Molecular Mass: 261.18192
• Monoisotopic Mass: 259.99828143
• SMILES: s1c(nc(c1)Br)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)c1scc(n1)Br
• InChI: InChI=1S/C9H13BrN2S/c1-7-2-4-12(5-3-7)9-11-8(10)6-13-9/h6-7H,2-5H2,1H3
• InChIKey: TUDPDHKLTRLRBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-1,3-thiazol-2-yl)-4-methylpiperidine
• IUPAC Traditional name: 1-(4-bromo-1,3-thiazol-2-yl)-4-methylpiperidine
• Synonyms: 2-(4-METHYLPIPERIDIN-1-YL)-4-BROMOTHIAZOLE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5359757
• LogD (pH = 7.4): 3.5359921
• Log P: 3.5359924
• Molar Refractivity: 60.3239 cm^3
• Polarizability: 22.492426 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%