[5-bromo-2-(3-ethylpiperidin-1-yl)pyridin-3-yl]methanol

• ChemBase ID: 274589
• Molecular Formular: C13H19BrN2O
• Molecular Mass: 299.20676
• Monoisotopic Mass: 298.06807524
• SMILES: c1(N2CC(CCC2)CC)c(cc(cn1)Br)CO
• Canonical SMILES: CCC1CCCN(C1)c1ncc(cc1CO)Br
• InChI: InChI=1S/C13H19BrN2O/c1-2-10-4-3-5-16(8-10)13-11(9-17)6-12(14)7-15-13/h6-7,10,17H,2-5,8-9H2,1H3
• InChIKey: GZTWCCOSPTWYGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-bromo-2-(3-ethylpiperidin-1-yl)pyridin-3-yl]methanol
• IUPAC Traditional name: [5-bromo-2-(3-ethylpiperidin-1-yl)pyridin-3-yl]methanol
• Synonyms: [5-bromo-2-(3-ethylpiperidin-1-yl)pyridin-3-yl]methanol

Database IDs

• MDL Number: MFCD15503844
• PubChem SID: 164330499
• PubChem CID: 54593271

CALCULATED PROPERTIES

• Acid pKa: 14.545395
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0938342
• LogD (pH = 7.4): 3.1190534
• Log P: 3.1193852
• Molar Refractivity: 74.2965 cm^3
• Polarizability: 27.959862 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.44

Product Information

• Purity: 95%