3-{1-methyl-1H-pyrazolo[3,4-b]pyridin-3-yl}azetidine; tetrakis(trifluoroacetic acid)

• ChemBase ID: 62153
• Molecular Formular: C18H16F12N4O8
• Molecular Mass: 644.3224784
• Monoisotopic Mass: 644.07765213
• SMILES: n1c(c2c(n1C)nccc2)C1CNC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.Cn1nc(c2c1nccc2)C1CNC1
• InChI: InChI=1S/C10H12N4.4C2HF3O2/c1-14-10-8(3-2-4-12-10)9(13-14)7-5-11-6-7;4*3-2(4,5)1(6)7/h2-4,7,11H,5-6H2,1H3;4*(H,6,7)
• InChIKey: OSTUYTXBEDOEIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-methyl-1H-pyrazolo[3,4-b]pyridin-3-yl}azetidine; tetrakis(trifluoroacetic acid)
• IUPAC Traditional name: 3-{1-methylpyrazolo[3,4-b]pyridin-3-yl}azetidine; tetrakis(trifluoroacetic acid)
• Synonyms: 3-Azetidin-3-yl-1-methyl-1H-pyrazolo[3,4-b]pyridine tetra(trifluoroacetic acid salt)

Database IDs

• MDL Number: MFCD21605803
• PubChem SID: 162027892
• PubChem CID: 71298557

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9744074
• LogD (pH = 7.4): -2.0685701
• Log P: 0.22739902
• Molar Refractivity: 64.5979 cm^3
• Polarizability: 21.084724 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false