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

• ChemBase ID: 804853
• Molecular Formular: C8H11BrN2S
• Molecular Mass: 247.15534
• Monoisotopic Mass: 245.98263136
• SMILES: s1c(nc(c1)Br)N1CCCCC1
• Canonical SMILES: Brc1csc(n1)N1CCCCC1
• InChI: InChI=1S/C8H11BrN2S/c9-7-6-12-8(10-7)11-4-2-1-3-5-11/h6H,1-5H2
• InChIKey: TXOTYFXRRSJMLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-1,3-thiazol-2-yl)piperidine
• IUPAC Traditional name: 1-(4-bromo-1,3-thiazol-2-yl)piperidine
• Synonyms: 4-BROMO-2-(PIPERIDIN-1-YL)THIAZOLE

Database IDs

• CAS Number: 204513-61-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2489564
• LogD (pH = 7.4): 3.2489731
• Log P: 3.2489731
• Molar Refractivity: 55.7753 cm^3
• Polarizability: 20.684423 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%