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[ CAS No. 74420-02-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 74420-02-3
Chemical Structure| 74420-02-3
Structure of 74420-02-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 74420-02-3 ]

CAS No. :74420-02-3 MDL No. :MFCD08272229
Formula : C7H6N2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :IXIGMDXJXKDZOF-UHFFFAOYSA-N
M.W : 134.14 Pubchem ID :12646048
Synonyms :
Chemical Name :4-Hydroxy-7-azaindole

Calculated chemistry of [ 74420-02-3 ]      Expand+

Physicochemical Properties

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 : 2.0
Molar Refractivity : 38.12
TPSA : 48.91 ?2

Pharmacokinetics

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) : -6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.01
Log Po/w (XLOGP3) : 0.96
Log Po/w (WLOGP) : 1.27
Log Po/w (MLOGP) : 0.37
Log Po/w (SILICOS-IT) : 1.59
Consensus Log Po/w : 1.04

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.94
Solubility : 1.53 mg/ml ; 0.0114 mol/l
Class : Very soluble
Log S (Ali) : -1.57
Solubility : 3.57 mg/ml ; 0.0266 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.3
Solubility : 0.668 mg/ml ; 0.00498 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.28

Safety of [ 74420-02-3 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 74420-02-3 ]

* 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.

  • Downstream synthetic route of [ 74420-02-3 ]

[ 74420-02-3 ] Synthesis Path-Downstream   1~16

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YieldReaction ConditionsOperation in experiment
21% With caesium carbonate; In N,N-dimethyl-formamide; at 20 - 60℃; for 8.5h; To a solution of compound lH-pyrrolo[2,3-]pyridin-4-ol (0.1 mmol, 13.4 mg, prepared generally according to the procedures outlined by Thibault, C. et al.Org. Lett. 2003, 5, 5023-5025, the disclosure of which is incorporated by reference, in DMF (1 mL) was added cesium carbonate (Aldrich, 0.25 mmol, 81 mg). The mixture was stirred at room temperature for 0.5 h. To this mixture was added 2,4,5-trifluoro- iV-(l-(4-fluorophenyl)-2-oxo-l,2-dihydropyridin-3-yl)beiizamide (36 mg, 0.1 mmol). The reaction mixture was heated at 60 0C for 8 h. After the reaction mixture was cooled to room temperature, 2 mL of cold water was added. The reaction mixture was extracted with EtOAc (3 x 20 mL). The organic extracts were dried with MgSO4, concentrated in vacuo, and purified by preparative HPLC. The desired fractions were combined, concentrated in vacuo, and lyophilized to dry to give the title compound (trifluoroacetic acid salt, 10.0 mg, 21percent yield) as a white solid. 1H NMR (CD3OD) delta 8.61 (d, IH, J= 5.7 Hz), 8.26 (d, IH, J= 6.6 Hz), 8.02 (dd, IH, J= 11.0, 6.6 Hz), 7.51 (d, IH, J= 3.9 Hz), 7.29-7.25 (m, 3H), 7.36 (d, IH, J= 6.6 Hz), 7.25 (t, 2H, J= 8.8 Hz), 6.90 (d, IH, J= 6.6 Hz), 6.60 (d, IH, J= 3.3 Hz), 6.50 (t, IH, J= 7.2 Hz); MS(ESI+) m/z All..22 (M + H)+.
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  • [ 1011711-57-1 ]
YieldReaction ConditionsOperation in experiment
80% With triphenylphosphine; diethylazodicarboxylate; In tetrahydrofuran; at 20℃;Inert atmosphere; 4-Ethoxy-1H-pyrrolo[2,3-b]pyridineDiethyl azodicarboxylate (DEAD) (520 mul, 3.3 mmol) is added dropwise, at ambient temperature and under an inert atmosphere, to a solution of PPh3 (1.04 g, 3.96 mmol) in anhydrous THF (13 ml). This solution is transferred via a tube, under an inert atmosphere, into a round-bottomed flask containing a solution of <strong>[74420-02-3]4-hydroxy-7-azaindole</strong> (222 mg, 1.65 mmol) and ethanol (115 mul, 1.98 mmol) in anhydrous tetrahydrofuran (THE) (41 ml). The solution is stirred at ambient temperature for 2 h. The solvent is evaporated. The residue obtained is purified with a chromatography column (eluent: CH2Cl2/MeOH 98:2) to give the desired compound (214 mg, 80percent). Solid; M.p.=176-178° C. (Et2O); 1H NMR (300 MHz, CDCl3) delta 1.52 (t, 3H, J=7.1 Hz, CH3), 4.26 (q, 2H, J=7.1 Hz, CH2), 6.53 (d, 1H, J=5.6 Hz, Harom), 6.59 (broad s, 1H, Harom), 7.18 (broad s, 1H, Harom), 8.18 (d, 1H, J=5.6 Hz, Harom), 9.64 (broad s, 1H, NH); MS (SI) m/z 163 (M+H+).
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