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

• ChemBase ID: 38258
• Molecular Formular: C10H15Cl2N5
• Molecular Mass: 276.1656
• Monoisotopic Mass: 275.07045087
• SMILES: n1c(c2c([nH]1)nccn2)C1CCNCC1.Cl.Cl
• Canonical SMILES: N1CCC(CC1)c1n[nH]c2c1nccn2.Cl.Cl
• InChI: InChI=1S/C10H13N5.2ClH/c1-3-11-4-2-7(1)8-9-10(15-14-8)13-6-5-12-9;;/h5-7,11H,1-4H2,(H,13,14,15);2*1H
• InChIKey: CJNDTMFYFAPNTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1H-pyrazolo[3,4-b]pyrazin-3-yl}piperidine dihydrochloride
• IUPAC Traditional name: 4-{1H-pyrazolo[3,4-b]pyrazin-3-yl}piperidine dihydrochloride
• Synonyms: 3-Piperidin-4-yl-1H-pyrazolo[3,4-b]pyrazine dihydrochloride

Database IDs

• MDL Number: MFCD12028526
• PubChem SID: 161001565
• PubChem CID: 46737133

CALCULATED PROPERTIES

• Acid pKa: 10.428703
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.361577
• LogD (pH = 7.4): -2.5542803
• Log P: -0.58544534
• Molar Refractivity: 56.363 cm^3
• Polarizability: 22.123638 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false