1-[(5-bromopyridin-3-yl)methyl]piperidin-4-ol

• ChemBase ID: 796909
• Molecular Formular: C11H15BrN2O
• Molecular Mass: 271.1536
• Monoisotopic Mass: 270.03677511
• SMILES: C1(CCN(CC1)Cc1cncc(c1)Br)O
• Canonical SMILES: OC1CCN(CC1)Cc1cncc(c1)Br
• InChI: InChI=1S/C11H15BrN2O/c12-10-5-9(6-13-7-10)8-14-3-1-11(15)2-4-14/h5-7,11,15H,1-4,8H2
• InChIKey: AQXRHNARWNTDEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-bromopyridin-3-yl)methyl]piperidin-4-ol
• IUPAC Traditional name: 1-[(5-bromopyridin-3-yl)methyl]piperidin-4-ol
• Synonyms: 1-((5-BroMopyridin-3-yl)Methyl)piperidin-4-ol

Database IDs

• CAS Number: 1296224-86-6

CALCULATED PROPERTIES

• Acid pKa: 15.179254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.40895426
• LogD (pH = 7.4): 0.7102612
• Log P: 0.78378236
• Molar Refractivity: 63.7909 cm^3
• Polarizability: 24.679157 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%