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

• ChemBase ID: 48308
• Molecular Formular: C12H18BrN3O
• Molecular Mass: 300.19482
• Monoisotopic Mass: 299.06332421
• SMILES: c1(N2CCN(CC2)CCO)ncc(c(c1)C)Br
• Canonical SMILES: OCCN1CCN(CC1)c1ncc(c(c1)C)Br
• InChI: InChI=1S/C12H18BrN3O/c1-10-8-12(14-9-11(10)13)16-4-2-15(3-5-16)6-7-17/h8-9,17H,2-7H2,1H3
• InChIKey: PFNQJIYPXCVVFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561808
• PubChem SID: 162053071
• PubChem CID: 53408920

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.04053078
• LogD (pH = 7.4): 1.6271298
• Log P: 1.8972664
• Molar Refractivity: 73.6496 cm^3
• Polarizability: 27.599379 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false