1-(5-bromo-1,3-thiazol-2-yl)-4-methylpiperidine

• ChemBase ID: 804176
• Molecular Formular: C9H13BrN2S
• Molecular Mass: 261.18192
• Monoisotopic Mass: 259.99828143
• SMILES: s1c(ncc1Br)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)c1ncc(s1)Br
• InChI: InChI=1S/C9H13BrN2S/c1-7-2-4-12(5-3-7)9-11-6-8(10)13-9/h6-7H,2-5H2,1H3
• InChIKey: IGDAFBYJAJIJAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-1,3-thiazol-2-yl)-4-methylpiperidine
• IUPAC Traditional name: 1-(5-bromo-1,3-thiazol-2-yl)-4-methylpiperidine
• Synonyms: 2-(4-METHYLPIPERIDIN-1-YL)-5-BROMOTHIAZOLE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4963288
• LogD (pH = 7.4): 3.4964645
• Log P: 3.4964664
• Molar Refractivity: 58.6416 cm^3
• Polarizability: 22.47577 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%