2-[4-(5-bromopyridin-2-yl)piperazin-1-yl]ethan-1-ol

• ChemBase ID: 48666
• Molecular Formular: C11H16BrN3O
• Molecular Mass: 286.16824
• Monoisotopic Mass: 285.04767415
• SMILES: N1(c2ncc(cc2)Br)CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)c1ccc(cn1)Br
• InChI: InChI=1S/C11H16BrN3O/c12-10-1-2-11(13-9-10)15-5-3-14(4-6-15)7-8-16/h1-2,9,16H,3-8H2
• InChIKey: WAPIGYYBSKBDAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(5-bromopyridin-2-yl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(5-bromopyridin-2-yl)piperazin-1-yl]ethanol
• Synonyms: 2-[4-(5-Bromo-2-pyridinyl)-1-piperazinyl]-1-ethanol

Database IDs

• CAS Number: 364794-69-4
• MDL Number: MFCD03426067
• PubChem SID: 162053429
• PubChem CID: 23438193

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43650135
• LogD (pH = 7.4): 1.1211165
• Log P: 1.383845
• Molar Refractivity: 68.6084 cm^3
• Polarizability: 25.851118 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.593097

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false