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

• ChemBase ID: 804177
• Molecular Formular: C9H13BrN2S
• Molecular Mass: 261.18192
• Monoisotopic Mass: 259.99828143
• SMILES: s1c(ncc1Br)N1CCCC(C1)C
• Canonical SMILES: CC1CCCN(C1)c1ncc(s1)Br
• InChI: InChI=1S/C9H13BrN2S/c1-7-3-2-4-12(6-7)9-11-5-8(10)13-9/h5,7H,2-4,6H2,1H3
• InChIKey: HVVCKEWGHQXLSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5742831
• LogD (pH = 7.4): 3.5744183
• Log P: 3.57442
• Molar Refractivity: 58.5646 cm^3
• Polarizability: 22.475773 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%