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CAS No. : | 640735-23-5 | MDL No. : | MFCD08272231 |
Formula : | C7H5FN2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YZTWCWYRUCKWDR-UHFFFAOYSA-N |
M.W : | 136.13 g/mol | Pubchem ID : | 11297998 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 36.05 |
TPSA : | 28.68 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.13 cm/s |
Log Po/w (iLOGP) : | 1.39 |
Log Po/w (XLOGP3) : | 1.41 |
Log Po/w (WLOGP) : | 2.12 |
Log Po/w (MLOGP) : | 1.42 |
Log Po/w (SILICOS-IT) : | 2.5 |
Consensus Log Po/w : | 1.77 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.24 |
Solubility : | 0.786 mg/ml ; 0.00578 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.62 |
Solubility : | 3.29 mg/ml ; 0.0242 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.16 |
Solubility : | 0.0944 mg/ml ; 0.000693 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.63 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338-P310 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
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* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94% | With tetrabutyl ammonium fluoride In tetrahydrofuran at 0 - 20℃; for 1 h; Inert atmosphere | [0722] To a stirred solution of 4-fluoro-i-(triisopropylsilyl)-1H-pyrrolo [2,3-bj pyridine (3 g, 10 mmol) in THF (15 mL) at 0 °C under an argon atmosphere was added tetra butyl ammonium fluoride 1M in THF (10.5 mL). The reaction mixture was warmed to room temperature and stirred for 1 h. After consumption of starting material (by TLC), the reactionmixture was diluted with water (50 mL) and extracted with EtOAc (2 x 100 mL). The combined organic extracts were dried over sodium sulfate, filtered and concentrated in vacuo. The crude material was purified by column chromatography using 20percentEtOAc: Hexane to afford 4-fluoro-1H-pyrrolo [2,3-bj pyridine (1.3 g, 94percent) as an off-white solid. ‘H NMR (CDC13, 400 MHz): 10.52 (brs, 1H), 8.30-8.25 (m, 1H), 7.32-7.30 (m, 1H), 6.81 (dd, 1H), 6.59 (s, 1H); TLC: 20percent EtOAc Hexane (R 0.2). |
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