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

• ChemBase ID: 61767
• Molecular Formular: C7H5F3N4
• Molecular Mass: 202.1366096
• Monoisotopic Mass: 202.04663084
• SMILES: c12c(n[nH]c2nccc1C(F)(F)F)N
• Canonical SMILES: Nc1n[nH]c2c1c(ccn2)C(F)(F)F
• InChI: InChI=1S/C7H5F3N4/c8-7(9,10)3-1-2-12-6-4(3)5(11)13-14-6/h1-2H,(H3,11,12,13,14)
• InChIKey: AZGJPIZWFCXWJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18261252
• PubChem SID: 162027508
• PubChem CID: 56773898

CALCULATED PROPERTIES

• Acid pKa: 13.556089
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0881894
• LogD (pH = 7.4): 1.0894608
• Log P: 1.0894774
• Molar Refractivity: 44.8564 cm^3
• Polarizability: 15.522894 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172 °C; 170-172°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%