4-{1H-pyrazolo[3,4-b]pyridin-3-yl}piperidine trihydrochloride

• ChemBase ID: 38247
• Molecular Formular: C11H17Cl3N4
• Molecular Mass: 311.63848
• Monoisotopic Mass: 310.0518796
• SMILES: n1c(c2c([nH]1)nccc2)C1CCNCC1.Cl.Cl.Cl
• Canonical SMILES: N1CCC(CC1)c1n[nH]c2c1cccn2.Cl.Cl.Cl
• InChI: InChI=1S/C11H14N4.3ClH/c1-2-9-10(8-3-6-12-7-4-8)14-15-11(9)13-5-1;;;/h1-2,5,8,12H,3-4,6-7H2,(H,13,14,15);3*1H
• InChIKey: SIUZATYOFGYZFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1H-pyrazolo[3,4-b]pyridin-3-yl}piperidine trihydrochloride
• IUPAC Traditional name: 4-{1H-pyrazolo[3,4-b]pyridin-3-yl}piperidine trihydrochloride
• Synonyms: 3-Piperidin-4-yl-1H-pyrazolo[3,4-b]pyridine trihydrochloride

Database IDs

• MDL Number: MFCD12028516
• PubChem SID: 161001554
• PubChem CID: 46737119

CALCULATED PROPERTIES

• Acid pKa: 13.721334
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5346465
• LogD (pH = 7.4): -1.7685817
• Log P: 0.68104535
• Molar Refractivity: 58.8919 cm^3
• Polarizability: 23.010242 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false