1H-pyrazolo[3,4-b]pyridin-5-amine

• ChemBase ID: 294717
• Molecular Formular: C6H6N4
• Molecular Mass: 134.13864
• Monoisotopic Mass: 134.05924621
• SMILES: Nc1cnc2[nH]ncc2c1
• Canonical SMILES: Nc1cnc2c(c1)cn[nH]2
• InChI: InChI=1S/C6H6N4/c7-5-1-4-2-9-10-6(4)8-3-5/h1-3H,7H2,(H,8,9,10)
• InChIKey: OVICNYHPCJRQEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazolo[3,4-b]pyridin-5-amine
• IUPAC Traditional name: 1H-pyrazolo[3,4-b]pyridin-5-amine
• Synonyms: 1H-Pyrazolo[3,4-b]pyridin-5-amine

Database IDs

• CAS Number: 942185-01-5
• MDL Number: MFCD10699403
• PubChem SID: 180680248
• PubChem CID: 46192922

CALCULATED PROPERTIES

• Acid pKa: 12.416027
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3828516
• LogD (pH = 7.4): -0.382833
• Log P: -0.38282862
• Molar Refractivity: 38.5692 cm^3
• Polarizability: 14.214957 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%