1-[2-(hydroxymethyl)pyridin-4-yl]piperidin-4-ol

• ChemBase ID: 273392
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: N1(c2cc(ncc2)CO)CCC(CC1)O
• Canonical SMILES: OCc1nccc(c1)N1CCC(CC1)O
• InChI: InChI=1S/C11H16N2O2/c14-8-9-7-10(1-4-12-9)13-5-2-11(15)3-6-13/h1,4,7,11,14-15H,2-3,5-6,8H2
• InChIKey: ZGKAAFZCQIJOQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(hydroxymethyl)pyridin-4-yl]piperidin-4-ol
• IUPAC Traditional name: 1-[2-(hydroxymethyl)pyridin-4-yl]piperidin-4-ol
• Synonyms: 1-[2-(hydroxymethyl)pyridin-4-yl]piperidin-4-ol

Database IDs

• MDL Number: MFCD14605882
• PubChem SID: 164329302
• PubChem CID: 54592826

CALCULATED PROPERTIES

• Acid pKa: 14.18984
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9376594
• LogD (pH = 7.4): -1.3587269
• Log P: -0.50420105
• Molar Refractivity: 58.3477 cm^3
• Polarizability: 22.128325 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.643

Product Information

• Purity: 95%