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[ CAS No. 271-47-6 ] {[proInfo.proName]}

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Chemical Structure| 271-47-6
Chemical Structure| 271-47-6
Structure of 271-47-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 271-47-6 ]

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Product Details of [ 271-47-6 ]

CAS No. :271-47-6 MDL No. :MFCD00661308
Formula : C6H5N3 Boiling Point : -
Linear Structure Formula :- InChI Key :KNYHISBJRQVMAZ-UHFFFAOYSA-N
M.W : 119.12 Pubchem ID :6451441
Synonyms :

Calculated chemistry of [ 271-47-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
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 : 33.89
TPSA : 41.57 ?2

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) : -6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.57
Log Po/w (XLOGP3) : 0.48
Log Po/w (WLOGP) : 0.96
Log Po/w (MLOGP) : -0.11
Log Po/w (SILICOS-IT) : 1.67
Consensus Log Po/w : 0.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.62
Solubility : 2.85 mg/ml ; 0.0239 mol/l
Class : Very soluble
Log S (Ali) : -0.92
Solubility : 14.2 mg/ml ; 0.12 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.49
Solubility : 0.387 mg/ml ; 0.00325 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 271-47-6 ]

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

Application In Synthesis of [ 271-47-6 ]

* 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 [ 271-47-6 ]

[ 271-47-6 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 271-47-6 ]
  • [ 76006-14-9 ]
  • 2
  • [ 271-47-6 ]
  • [ 76006-17-2 ]
  • 3
  • [ 271-47-6 ]
  • [ 1082040-63-8 ]
YieldReaction ConditionsOperation in experiment
84% With iodine; potassium hydroxide; In N,N-dimethyl-formamide; at 20.0℃; A suspension of 1H-pyrazolo[3,4-c]pyridine (300 mg, 2.52 mmol, 1.00 equiv), KOH (500 mg,8.91 mmol, 3.50 equiv), and diiodane (1.28 g, 5.04 mmol, 2.00 equiv) in DMF (10 mL) was stirredovernight at room temperature. The reaction was quenched by water, extracted with ethyl acetate,dried over anhydrous sodium sulfate, and concentrated under vacuum. The residue was purified bya silica gel column with ethyl acetate/petroleum ether (1:1) to give the title compound (577 mg,84%) as a yellow solid. LC-MS (ES, mlz): 246 [M+H].
73% With iodine; potassium hydroxide; In N,N-dimethyl-formamide; at 20.0℃; for 3.0h; To a solution of 1H-pyrazolo[3,4-c]pyridine (4.0 g, 33.6 mmol, 1.0 eq.) in DMF(40 mL) were added K2C03 (9.3 g, 100.8 mmol, 3.0 eq.), ?2 (7.9 g, 33.6 mmol, 1.0 eq.). Theresulting mixture was stirred at r.t. for 3 hr, then diluted by H20 and filtered. The collectedsolid was dried to give 3-iodo-1H-pyrazolo[3,4-c]pyridine (6.0 g, 73.0 %).
73% With iodine; potassium carbonate; In N,N-dimethyl-formamide; at 20.0℃; for 3.0h; To a solution of 1H-pyrazolo[3,4-c]pyridine (4.0 g, 33.6 mmol, 1.0 eq.) in DMF (40 mL) were added K2C03 (9.3 g, 100.8 mmol, 3.0 eq.) and ?2 (7.9 g, 33.6 mmol, 1.0 eq.). The resulting mixture was stirred at rt for 3 h, then diluted by H20 and filtered. The solid was collected and dried to give 3-iodo-1H-pyrazolo[3,4-c]pyridine (6.0 g, 73.0 % yield).
73% With iodine; potassium carbonate; In N,N-dimethyl-formamide; at 20.0℃; for 3.0h; To a solution of lH-pyrazolo[3,4-c]pyridine (4.0 g, 33.6 mmol, 1.0 eq.) in DMF (40 mL) were added K2C03 (9.3 g, 100.8 mmol, 3.0 eq.), I2 (7.9 g, 33.6 mmol, 1.0 eq.). The resulting mixture was stirred at r.t. for 3 hr, then diluted by H20 and filtered. The collected solid was dried to give 3-iodo-lH- pyrazolo[3,4-c]pyridine (6.0 g, 73.0 % yield).
With iodine; potassium hydroxide; In N,N-dimethyl-formamide; at 20.0℃; for 16.0h; To a solution of 1 H-pyrazolo[3,4-c]pyridine [271-47-6 ] (4.00 g, 33.6 mmol) in DMF (50 mL) were added iodine (12.8 g, 50.4 mmol) and potassium hydroxide (4.70 g, 84.0 mmol). The reaction mixture was stirred at RT for 16 h. The mixture was diluted with 10% sodium thiosulfate and water, then extracted (3x) with EtOAc. The combined organic extracts were washed with brine, then dried (Phase separator) and concentrated under vacuum. MS (LC/MS): 246.0 [M+H]+; tR (HPLC conditions k): 0.48 min.
With iodine; potassium hydroxide; In N,N-dimethyl-formamide; at 20.0℃; for 16.0h; A. 3-Iodo-I H-pyrazolo[3,4-c]pyridineTo a solution of 1 H-pyrazolo[3,4-c]pyridine [27 1-47-6 1(4.00 g, 33.6 mmol) in DMF (50 mL) were added iodine (12.8 g, 50.4 mmol) and potassium hydroxide (4.70 g, 84.0 mmol). The reaction mixture was stirred at RT for 16 h. The mixture was diluted with 10% sodium thiosulfate and water, then extracted (3x) with EtOAc. The combined organic extracts were washed with brine, dried (Phase separator) and concentrated under vacuum. MS (LCMS): 246.0 [M+H]+; tR (HPLC conditions d): 0.48 mm.
With iodine; potassium hydroxide; In N,N-dimethyl-formamide; at 20.0℃; for 16.0h; A. 3-lodo-1 H-pyrazolo[3,4-c]pyridineTo a solution of IH-pyrazolo[3,4-c]pyridine [271-47-6 ] (4.00 g, 33.6 mmol) in DMF (50 mL) were added iodine (12.8 g, 50.4 mmol) and potassium hydroxide (4.70 g, 84.0 mmol). The reaction mixture was stirred at RT for 16 h. The mixture was diluted with 10% sodium thiosulfate and water, then extracted (3x) with EtOAc. The combined organic extracts were washed with brine, dried (phase separator) and concentrated. MS (LC/MS): 246.0 [M+H]+; tR (H PLC conditions d): 0.48 mm.
With iodine; potassium hydroxide; In N,N-dimethyl-formamide; at 20.0℃; for 16.0h; To a solution of 1 H-pyrazolo[3,4-c]pyridine [271-47-6 ] (4.00 g, 33.6 mmol) in DMF (50 mL) were added iodine (12.8 g, 50.4 mmol) and potassium hydroxide (4.70 g, 84.0 mmol). The reaction mixture was stirred at RT for 16 h. The mixture was diluted with 10% sodium thiosulfate and water, then extracted (3x) with EtOAc. The combined organic extracts were washed with brine, dried (Phase separator) and concentrated under vacuum. MS (LC/MS): 246.0 [M+H]+; tR (HPLC conditions d): 0.48 min.
With iodine; potassium hydroxide; In N,N-dimethyl-formamide; at 20.0℃; for 16.0h; To a solution of 1H-pyrazolo[3,4-c]pyridine [271-47-6] (4.00 g, 33.6 mmol) in DMF (50 mL) were added iodine (12.8 g, 50.4 mmol) and potassium hydroxide (4.70 g, 84.0 mmol). The reaction mixture was stirred at RT for 16 h. The mixture was diluted with 10% sodium thiosulfate and water and extracted with EtOAc (3x). The combined organic extracts were washed with brine, dried (phase separator) and concentrated to afford the title compound. MS (LCMS): 246.0 [M+H]+; tR (H PLC conditions d): 0.48 mm.
With iodine; potassium hydroxide; In N,N-dimethyl-formamide; at 20.0℃; for 16.0h;Inert atmosphere; To a solution of 1H-pyrazolo[3,4-c]pyridine [271-47-6 1(4.00 g, 33.6 mmol) in DMF (50 mL) were added iodine (12.8 g, 50.4 mmol) and potassium hydroxide (4.70 g, 84.0 mmol). The reaction mixture was stirred at RT for 16 h. The mixture was diluted with 10% sodium thiosulfate and water, then extracted (3x) with EtOAc. The combined organic extracts were washed with brine, dried (Phase separator) and concentrated under vacuum. MS (LCMS):246.0 [M+H]+; tR (H PLC conditions b): 0.48 mm.
With iodine; potassium hydroxide; In N,N-dimethyl-formamide; at 20.0℃; for 16.0h; To a solution of 1H-pyrazolo[3,4-c]pyridine [271-47-61(4.00 g, 33.6 mmol) in DMF (50 mL) were added iodine (12.8 g, 50.4 mmol) and potassium hydroxide (4.70 g, 84.0 mmol). The reaction mixture was stirred at RT for 16 h. The mixture was diluted with 10% sodium thiosulfate and water, then extracted with EtOAc (3x). The combined organic extracts were washed with brine, dried (phase separator) and concentrated. MS (LCMS): 246.0 [M+H]+; tR (H PLC conditions d):0.48 mm.

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