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Chemical Structure| 117007-52-0 Chemical Structure| 117007-52-0

Structure of 117007-52-0

Chemical Structure| 117007-52-0

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CAS No.: 117007-52-0

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Product Details of [ 117007-52-0 ]

CAS No. :117007-52-0
Formula : C6H4IN3
M.W : 245.02
SMILES Code : IC1=NNC2=NC=CC=C21
MDL No. :MFCD09749818
InChI Key :TYXAGVKIICJXGF-UHFFFAOYSA-N
Pubchem ID :14043694

Safety of [ 117007-52-0 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H317-H319
Precautionary Statements:P280-P305+P351+P338

Computational Chemistry of [ 117007-52-0 ] Show Less

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 1.0
Molar Refractivity 46.61
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

41.57 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.12
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

1.5
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

1.56
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

1.52
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

2.57
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.65

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-2.97
Solubility 0.262 mg/ml ; 0.00107 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-1.98
Solubility 2.56 mg/ml ; 0.0105 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-3.5
Solubility 0.0784 mg/ml ; 0.00032 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 Yes
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-6.73 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 0.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

1.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 2.13

Application In Synthesis of [ 117007-52-0 ]

* 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 [ 117007-52-0 ]

[ 117007-52-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 271-73-8 ]
  • [ 117007-52-0 ]
YieldReaction ConditionsOperation in experiment
90% With sodium hydroxide; water; iodine; In 1,4-dioxane; at 55℃; lEta-<strong>[271-73-8]pyrazolo[3,4-b]pyridine</strong> Compound 4a (0.50 g, 4.2 mmol), iodine (2.1 g, 8.3 mmol), 3M aqueous NaOH (20 mL) and 1,4-dioxane (20 mL) were added to a flask and the mixture was heated to 55 0C overnight. The organic solvent was removed in vacuo and acetic acid was added dropwise to adjust the solution pH to 5. A yellow solid was . precipitated, 'cqllected by filtration and air-dried to afford Compound 4b (0.93 g, 90percent). 1H NMR (400 MHz, CDCl3) delta 13.80 (br, s, 1 H), 8.66 (d, J = 4.8 Hz, IH), 7.88 (d, / = 7.2 Hz, IH), 7.26 (dd, /= 7.2, 4.8 Hz, IH); MS (ESI) m/z: 246 (M+H)+.
84% To a solution of 1 H-<strong>[271-73-8]pyrazolo[3,4-b]pyridine</strong> (I-6) (4 g, 34 mmol) in DMF (150 mL) was added KOH (7.6 g, 136 mmol) at 0 °C. The mixture was stirred at room temperature for 30 min. To the resulting mixture was added iodine (15 g, 61 mmol) in portions at 0°C and the mixture was stirred at room temperature overnight. TLC (petroleum ether/ EtOAc = 1 :1) showed the reaction was complete. The reaction mixture was poured into ice water and extracted with CH2CI2 (300 mL x 2). The combined organic layers were washed with sat. aq.Na2S03 (300 mL chi 2), brine (200 mL x 3), dried over Na2S04 and concentrated in vacuo to give 3-iodo-1 H-<strong>[271-73-8]pyrazolo[3,4-b]pyridine</strong> (I-7) (7 g, 84percent) as a yellow solid.
With potassium hydroxide; iodine; In N,N-dimethyl-formamide; at 20℃; for 1h; Step 2: 3-iodo-<strong>[271-73-8]1H-<strong>[271-73-8]pyrazolo[3,4-b]pyridine</strong></strong> (49-3); A solution of 1.00 g (8.40 mmol) of <strong>[271-73-8]1H-<strong>[271-73-8]pyrazolo[3,4-b]pyridine</strong></strong> in 15 mL of DMF was treated with 4.26 g (16.80 mmol) of iodine, followed by 1.77 g (31.50 mmol) of solid KOH. The resulting reddish-brown mixture was stirred at ambient temperature for 1 hour. The reaction was diluted with 5.x. its volume with a solution of aq. 10percent NaHSO3, and the mixture stirred. The yellow solid precipitate was filtered off, washed with water, and dried in vacuo to give the desired product. The crude product was used as is in the next reaction. MS M+1=246.
With N-iodo-succinimide; In acetonitrile; at 75℃; for 18.5h;Inert atmosphere; A solution of the intermediate from Step A above (14.3g, 120mmol) and iV-iodosuccinimide (28.4g, 126mmoI) in acetonitrile (210 mL) was heated at 75 °C. After 17 hours, N- iodosuccinimide (5.4g, 24mmol) was added and the reaction solution stirred at 75 °C for an additional 1.5 hours. The reaction solution was cooled to room temperature and diluted with water. The slurry was concentrated in vacuo to remove most of the acetonitrile. The solid was collected, washed with water, and dried under a vacuum with a nitrogen sweep for 17 hours to give the title compound. NMR (400 MHz, CH CN-d3): delta 11.85 (s, 1 H); 8.55 (dd, J = 4.53,1.53 Hz, 1 H); 7.87 (dd, J = 8.1 1, 1.53 Hz, 1 H); 7.24 (dd, J = 8.1 1, 4.51 Hz, 1 H). m/z = 246.1 (M+H).
With iodine; potassium hydroxide; In N,N-dimethyl-formamide; at 20℃; for 1h;Cooling with ice; (2); Compound 2 (12.2 g) was dissolved in DMF (200 ml), and then thereto was added potassium hydroxide (26.86 g) with stirring under ice-cooling, then added gradually iodine (52.24 g), and then the mixture was warmed slowly to room temperature, and stirred at room temperature for an hour. The reaction mixture was poured into 10percent aqueous sodium hydrogen sulfite solution (1 L), and the precipitated crystals were filtered, washed with water, and then dried to give Compound 3 (21.07 g) as pale yellow crystals.MS (APCI) 246 [M+H]+
With iodine; potassium hydroxide; In N,N-dimethyl-formamide; at 20℃; for 16h; A. 3-lodo-I H-<strong>[271-73-8]pyrazolo[3,4-b]pyridine</strong>To a solution of iH-<strong>[271-73-8]pyrazolo[3,4-b]pyridine</strong> (2.00 g, i6.8 mmol) in DMF (35 mL) were added iodine (6.39 g, 25.2 mmol) and potassium hydroxide (2.35 g, 42.0 mmol). The reaction mixture was stirred at RT for i6 h. The mixture was diluted with iOpercent sodium thiosulfate and water and the resulting suspension was filtered to give the title compound as a yellow powder. TLC, R (EtOAc) = 0.8; MS (UPLCMS): 246.0 [M+H]+, 243.9 [M-H]-; tR (HPLC conditions f): i .3i mm.
With N-iodo-succinimide; In acetonitrile; at 75℃; for 17h; Compound (M-1) (100 mg, 0.839 mmol) was dissolved in acetonitrile (2.8 mL), NIS (208 mg, 0.923 mmol) wasadded and the mixture was stirred at 75°C for 17 hr. The reaction mixture was allowed to cool, ethyl acetate was added,and the mixture was successively washed with water and saturated brine, dried over anhydrous sodium sulfate, andfiltered. The solvent was evaporated under reduced pressure to give compound (M-2)
With N-iodo-succinimide; In acetonitrile; at 75℃; for 17h; Compound (M-1) (100 mg, 0.839 mmol) was dissolved in acetonitrile (2.8 mL)NIS (208 mg, 0.923 mmol) was added,And the mixture was stirred at 75 ° C. for 17 hours.The reaction solution was allowed to cool, ethyl acetate was added, water,And then washed successively with saturated brine,After drying with anhydrous sodium sulfate, filtration was carried out.By distilling off the solvent under reduced pressure,To obtain a compound (M-2).

 

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