6-(pyridin-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-amine

• ChemBase ID: 44395
• Molecular Formular: C11H9N5
• Molecular Mass: 211.22266
• Monoisotopic Mass: 211.08579531
• SMILES: c12c(c(n[nH]2)N)ccc(n1)c1ncccc1
• Canonical SMILES: Nc1n[nH]c2c1ccc(n2)c1ccccn1
• InChI: InChI=1S/C11H9N5/c12-10-7-4-5-9(14-11(7)16-15-10)8-3-1-2-6-13-8/h1-6H,(H3,12,14,15,16)
• InChIKey: VVXURMFOCVXBHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyridin-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-amine
• IUPAC Traditional name: 6-(pyridin-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-amine
• Synonyms: 6-(2-Pyridinyl)-1H-pyrazolo[3,4-b]pyridin-3-amine

Database IDs

• MDL Number: MFCD09027911
• PubChem SID: 162049158
• PubChem CID: 16740635

CALCULATED PROPERTIES

• Acid pKa: 14.591624
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4104282
• LogD (pH = 7.4): 1.4128515
• Log P: 1.4128824
• Molar Refractivity: 61.118 cm^3
• Polarizability: 24.294882 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241 °C; 239-241°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%