6-(difluoromethyl)-4-methyl-1H-pyrazolo[3,4-b]pyridin-3-amine

• ChemBase ID: 28318
• Molecular Formular: C8H8F2N4
• Molecular Mass: 198.1727264
• Monoisotopic Mass: 198.07170272
• SMILES: c12c(c(n[nH]2)N)c(cc(n1)C(F)F)C
• Canonical SMILES: FC(c1cc(C)c2c(n1)[nH]nc2N)F
• InChI: InChI=1S/C8H8F2N4/c1-3-2-4(6(9)10)12-8-5(3)7(11)13-14-8/h2,6H,1H3,(H3,11,12,13,14)
• InChIKey: AYJQMIJIWOTSNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(difluoromethyl)-4-methyl-1H-pyrazolo[3,4-b]pyridin-3-amine
• IUPAC Traditional name: 6-(difluoromethyl)-4-methyl-1H-pyrazolo[3,4-b]pyridin-3-amine
• Synonyms: 6-(difluoromethyl)-4-methyl-1H-pyrazolo[3,4-b]pyridin-3-amine; 6-(Difluoromethyl)-4-methyl-1H-pyrazolo[3,4-b]-pyridin-3-amine

Database IDs

• CAS Number: 925146-05-0
• MDL Number: MFCD09431203; MFCD20502426
• PubChem SID: 160991625
• PubChem CID: 16640634

CALCULATED PROPERTIES

• Acid pKa: 14.480425
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2695649
• LogD (pH = 7.4): 1.2710751
• Log P: 1.2710944
• Molar Refractivity: 48.6542 cm^3
• Polarizability: 17.352346 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false