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

• ChemBase ID: 62393
• Molecular Formular: C12H18Cl2N4
• Molecular Mass: 289.20412
• Monoisotopic Mass: 288.09085196
• SMILES: n1n(c2c(c1C1CCNCC1)cccn2)C.Cl.Cl
• Canonical SMILES: Cn1nc(c2c1nccc2)C1CCNCC1.Cl.Cl
• InChI: InChI=1S/C12H16N4.2ClH/c1-16-12-10(3-2-6-14-12)11(15-16)9-4-7-13-8-5-9;;/h2-3,6,9,13H,4-5,7-8H2,1H3;2*1H
• InChIKey: CTHFCIVHVIGYOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-methyl-1H-pyrazolo[3,4-b]pyridin-3-yl}piperidine dihydrochloride
• IUPAC Traditional name: 4-{1-methylpyrazolo[3,4-b]pyridin-3-yl}piperidine dihydrochloride
• Synonyms: 1-Methyl-3-piperidin-4-yl-1H-pyrazolo[3,4-b]pyridine dihydrochloride

Database IDs

• MDL Number: MFCD21605963
• PubChem SID: 162028132
• PubChem CID: 71298711

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4104815
• LogD (pH = 7.4): -1.6434168
• Log P: 0.8047214
• Molar Refractivity: 74.1079 cm^3
• Polarizability: 24.772852 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false