4-(pyridin-3-yl)piperidin-4-ol dihydrochloride

• ChemBase ID: 55496
• Molecular Formular: C10H16Cl2N2O
• Molecular Mass: 251.15284
• Monoisotopic Mass: 250.0639685
• SMILES: C1CNCCC1(O)c1cccnc1.Cl.Cl
• Canonical SMILES: OC1(CCNCC1)c1cccnc1.Cl.Cl
• InChI: InChI=1S/C10H14N2O.2ClH/c13-10(3-6-11-7-4-10)9-2-1-5-12-8-9;;/h1-2,5,8,11,13H,3-4,6-7H2;2*1H
• InChIKey: AMZXHZYBRBNOAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-3-yl)piperidin-4-ol dihydrochloride
• IUPAC Traditional name: 4-(pyridin-3-yl)piperidin-4-ol dihydrochloride
• Synonyms: 4-Pyridin-3-ylpiperidin-4-ol dihydrochloride

Database IDs

• CAS Number: 50461-59-1
• MDL Number: MFCD16988629
• PubChem SID: 162060259
• PubChem CID: 56773597

CALCULATED PROPERTIES

• Acid pKa: 13.788225
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.636423
• LogD (pH = 7.4): -2.3754287
• Log P: -0.44424948
• Molar Refractivity: 50.763 cm^3
• Polarizability: 20.046305 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