1-(4-bromo-1,3-thiazol-2-yl)piperidin-4-ol

• ChemBase ID: 804851
• Molecular Formular: C8H11BrN2OS
• Molecular Mass: 263.15474
• Monoisotopic Mass: 261.97754598
• SMILES: s1c(nc(c1)Br)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1scc(n1)Br
• InChI: InChI=1S/C8H11BrN2OS/c9-7-5-13-8(10-7)11-3-1-6(12)2-4-11/h5-6,12H,1-4H2
• InChIKey: DHHJOPQBBXJUEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-1,3-thiazol-2-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(4-bromo-1,3-thiazol-2-yl)piperidin-4-ol
• Synonyms: 4-BROMO-2-(4-HYDROXYPIPERIDINO)THIAZOLE

Database IDs

• CAS Number: 1017781-58-6

CALCULATED PROPERTIES

• Acid pKa: 15.177637
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.71665
• LogD (pH = 7.4): 1.7166665
• Log P: 1.7166667
• Molar Refractivity: 57.3576 cm^3
• Polarizability: 21.396526 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%