6-cyclopropyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3-amine

• ChemBase ID: 51886
• Molecular Formular: C10H9F3N4
• Molecular Mass: 242.2004696
• Monoisotopic Mass: 242.07793097
• SMILES: c12c(nc(cc1C(F)(F)F)C1CC1)[nH]nc2N
• Canonical SMILES: FC(c1cc(nc2c1c(N)n[nH]2)C1CC1)(F)F
• InChI: InChI=1S/C10H9F3N4/c11-10(12,13)5-3-6(4-1-2-4)15-9-7(5)8(14)16-17-9/h3-4H,1-2H2,(H3,14,15,16,17)
• InChIKey: SLKOLWASIPNGDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopropyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3-amine
• IUPAC Traditional name: 6-cyclopropyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3-amine
• Synonyms: 6-Cyclopropyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3-amine

Database IDs

• MDL Number: MFCD16890144
• PubChem SID: 162056649
• PubChem CID: 49757448

CALCULATED PROPERTIES

• Acid pKa: 13.530479
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.999204
• LogD (pH = 7.4): 2.0006254
• Log P: 2.0006437
• Molar Refractivity: 56.8471 cm^3
• Polarizability: 20.144987 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215 °C; 213-215°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%