4-(pyridin-2-yl)piperidin-4-ol dihydrochloride

• ChemBase ID: 55827
• Molecular Formular: C10H16Cl2N2O
• Molecular Mass: 251.15284
• Monoisotopic Mass: 250.0639685
• SMILES: C1CNCCC1(c1ncccc1)O.Cl.Cl
• Canonical SMILES: OC1(CCNCC1)c1ccccn1.Cl.Cl
• InChI: InChI=1S/C10H14N2O.2ClH/c13-10(4-7-11-8-5-10)9-3-1-2-6-12-9;;/h1-3,6,11,13H,4-5,7-8H2;2*1H
• InChIKey: BSSYDYGKBQCYJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-2-yl)piperidin-4-ol dihydrochloride
• IUPAC Traditional name: 4-(pyridin-2-yl)piperidin-4-ol dihydrochloride
• Synonyms: 4-Pyridin-2-ylpiperidin-4-ol dihydrochloride; 4-(Pyridin-2-yl)piperidin-4-ol dihydrochloride

Database IDs

• CAS Number: 172734-32-6; 50461-56-8
• MDL Number: MFCD13031905
• PubChem SID: 162060590
• PubChem CID: 21699517

CALCULATED PROPERTIES

• Acid pKa: 13.368456
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.196939
• LogD (pH = 7.4): -1.9524413
• Log P: -0.05839915
• Molar Refractivity: 50.391 cm^3
• Polarizability: 20.047586 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%