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

• ChemBase ID: 804168
• Molecular Formular: C8H11BrN2OS
• Molecular Mass: 263.15474
• Monoisotopic Mass: 261.97754598
• SMILES: s1c(nc(c1)Br)N1CCCC(C1)O
• Canonical SMILES: OC1CCCN(C1)c1scc(n1)Br
• InChI: InChI=1S/C8H11BrN2OS/c9-7-5-13-8(10-7)11-3-1-2-6(12)4-11/h5-6,12H,1-4H2
• InChIKey: VJELERUNFWMQAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-1,3-thiazol-2-yl)piperidin-3-ol
• IUPAC Traditional name: 1-(4-bromo-1,3-thiazol-2-yl)piperidin-3-ol
• Synonyms: 2-(3-HYDROXYPIPERIDIN-1-YL)-4-BROMOTHIAZOLE

CALCULATED PROPERTIES

• Acid pKa: 14.868399
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1740534
• LogD (pH = 7.4): 2.1740694
• Log P: 2.1740696
• Molar Refractivity: 57.1368 cm^3
• Polarizability: 21.39655 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%