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

• ChemBase ID: 41902
• Molecular Formular: C12H10N4
• Molecular Mass: 210.2346
• Monoisotopic Mass: 210.09054634
• SMILES: c12c(n[nH]c1nccc2c1ccccc1)N
• Canonical SMILES: Nc1n[nH]c2c1c(ccn2)c1ccccc1
• InChI: InChI=1S/C12H10N4/c13-11-10-9(8-4-2-1-3-5-8)6-7-14-12(10)16-15-11/h1-7H,(H3,13,14,15,16)
• InChIKey: GFHKPJCWBZMRSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1H-pyrazolo[3,4-b]pyridin-3-amine
• IUPAC Traditional name: 4-phenyl-1H-pyrazolo[3,4-b]pyridin-3-amine
• Synonyms: 4-Phenyl-1H-pyrazolo[3,4-b]pyridin-3-ylamine

Database IDs

• CAS Number: 174713-63-4
• MDL Number: MFCD03001275
• PubChem SID: 162046665
• PubChem CID: 2764173

CALCULATED PROPERTIES

• Acid pKa: 14.261965
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8555623
• LogD (pH = 7.4): 1.8588126
• Log P: 1.8588543
• Molar Refractivity: 64.0189 cm^3
• Polarizability: 25.223183 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262 - 264 °C; 262-264°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%