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[ CAS No. 898746-35-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 898746-35-5
Chemical Structure| 898746-35-5
Chemical Structure| 898746-35-5
Structure of 898746-35-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 898746-35-5 ]

CAS No. :898746-35-5 MDL No. :MFCD08272223
Formula : C8H6N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :LDJMQIKMKHNGDB-UHFFFAOYSA-N
M.W : 162.15 Pubchem ID :24728889
Synonyms :

Calculated chemistry of [ 898746-35-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 43.05
TPSA : 65.98 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.81
Log Po/w (XLOGP3) : 1.17
Log Po/w (WLOGP) : 1.26
Log Po/w (MLOGP) : -0.52
Log Po/w (SILICOS-IT) : 1.38
Consensus Log Po/w : 0.82

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.07
Solubility : 1.38 mg/ml ; 0.00848 mol/l
Class : Soluble
Log S (Ali) : -2.15
Solubility : 1.15 mg/ml ; 0.00706 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.27
Solubility : 0.863 mg/ml ; 0.00532 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.4

Safety of [ 898746-35-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 898746-35-5 ]

* 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.

  • Upstream synthesis route of [ 898746-35-5 ]
  • Downstream synthetic route of [ 898746-35-5 ]

[ 898746-35-5 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 898746-35-5 ]
  • [ 18107-18-1 ]
  • [ 1256825-86-1 ]
Reference: [1] Patent: WO2012/93101, 2012, A1, . Location in patent: Page/Page column 132
  • 2
  • [ 189882-33-5 ]
  • [ 898746-35-5 ]
YieldReaction ConditionsOperation in experiment
74% With sodium hydroxide In ethanol at 90℃; for 18 h; 1H-pyrrolo[2,3-b]pyridine-6-carbonitrile (120mg, 0.84mmol) was dissolved in ethanol (10ml). 6N Sodium hydroxide (1.4ml, 8.4mmol) was added, and the mixture was stirred for 18 hours at 90. The mixture was distilled under reduced pressure, and then 1N hydrochloric acid solution was added. The resulting solution was extracted with ethyl acetate. The extract was washed with saturated aqueous sodium chloride solution, dried over anhydrous magnesium sulfate and filtered. Filtrate was distilled under reduced pressure and separated by column chromatography to obtain the title compound (100mg, 74percent). [945] NMR:1H-NMR(400HMz, DMS)-d 6); δ 12.08(brs, 1H),8.11(d, 1H), 7.83(d, 1H), 7.70(d, 1H), 6.58(d, 1H)
176 g With sodium hydroxide In ethanol at 80℃; With 5 liters three bottles,Under mechanical agitation,123 g of 6-cyano-7-azaindole was added to 1.7 liters of ethanol,At room temperature,Add the concentration of 5N sodium hydroxide solution 1.2 liters,The temperature was kept at 80 ° C overnight,Thin layer chromatography TLC detection,To the raw material reaction completely,The reaction was stopped. Post-processing:After naturally dropping to room temperature, the reaction solution was poured into 5 liters of ice water and the pH was adjusted to 3 to 4 with hydrochloric acid to precipitate solidBody products, filtration, drying,be made of7-azaindole 6-carboxylic acid176 g.Sampling detection,High Pressure LiquidThe purity was 97percent.
Reference: [1] Patent: WO2014/73904, 2014, A1, . Location in patent: Paragraph 942-945
[2] Patent: WO2012/95463, 2012, A1, . Location in patent: Page/Page column 80
[3] Patent: CN104387385, 2016, B, . Location in patent: Paragraph 0040-0045
  • 3
  • [ 143468-13-7 ]
  • [ 898746-35-5 ]
Reference: [1] Patent: WO2012/95463, 2012, A1,
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