1-(5-bromo-3-methylpyridin-2-yl)piperidin-4-ol

• ChemBase ID: 48631
• Molecular Formular: C11H15BrN2O
• Molecular Mass: 271.1536
• Monoisotopic Mass: 270.03677511
• SMILES: c1(ncc(cc1C)Br)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc(cc1C)Br
• InChI: InChI=1S/C11H15BrN2O/c1-8-6-9(12)7-13-11(8)14-4-2-10(15)3-5-14/h6-7,10,15H,2-5H2,1H3
• InChIKey: LOYQEWLZNBJQTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-3-methylpyridin-2-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(5-bromo-3-methylpyridin-2-yl)piperidin-4-ol
• Synonyms: 1-(5-Bromo-3-methyl-2-pyridinyl)-4-piperidinol

Database IDs

• MDL Number: MFCD13561925
• PubChem SID: 162053394
• PubChem CID: 53408175

CALCULATED PROPERTIES

• Acid pKa: 15.177715
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9135314
• LogD (pH = 7.4): 2.056122
• Log P: 2.0583084
• Molar Refractivity: 65.0315 cm^3
• Polarizability: 24.253395 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false