109113-39-5|1-(Phenylsulfonyl)-1H-pyrrolo[3,2-c]pyridine| Ambeed

Structure of 109113-39-5

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Quality Control of [ 109113-39-5 ] Purity: 95% SDS Specification

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Product Details of [ 109113-39-5 ]

CAS No. :	109113-39-5
Formula :	C₁₃H₁₀N₂O₂S
M.W :	258.30
SMILES Code :	O=S(=O)(N1C=CC2=CN=CC=C12)C1=CC=CC=C1
MDL No. :	MFCD11848711
InChI Key :	JXCHTSUBCBYZAV-UHFFFAOYSA-N
Pubchem ID :	11010657

Safety of [ 109113-39-5 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H317
Precautionary Statements:	P280

Computational Chemistry of [ 109113-39-5 ] Show Less

Physicochemical Properties

Num. heavy atoms	18
Num. arom. heavy atoms	15
Fraction Csp3	0.0
Num. rotatable bonds	2
Num. H-bond acceptors	3.0
Num. H-bond donors	0.0
Molar Refractivity	68.8
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	60.34 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.94
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	2.16
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	3.35
Log P_o/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.	2.15
Log P_o/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	1.28
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.18

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-3.29
Solubility	0.133 mg/ml ; 0.000517 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.	-3.06
Solubility	0.225 mg/ml ; 0.000871 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	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	-4.53
Solubility	0.00761 mg/ml ; 0.0000294 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately 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	Yes
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.	-6.34 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	0.0 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<0.0
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)	2.27

Application In Synthesis of [ 109113-39-5 ]

* 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 [ 109113-39-5 ]
Downstream synthetic route of [ 109113-39-5 ]

[ 109113-39-5 ] Synthesis Path-Upstream 1~5

1
[ 271-34-1 ]
[ 98-09-9 ]
[ 109113-39-5 ]

Yield	Reaction Conditions	Operation in experiment
69.4%	Stage #1: With sodium hydride In mineral oil at 0℃; for 0.5 h; Stage #2: at 0 - 20℃; for 1 h;	To a solution of lH-pyrrolo[3,2-c]pyridine (LXXIV) (1 g, 8.47 mmol, 1.0 eq) in THF (10 mL) was added NaH (60percent in mineral oil) (0.24 g, 10.2 mmol, 1.2 eq) at 0°C. The mixture was stirred at 0°C for 0.5 h. PhS0₂Cl (LXXV) (1.80 g, 10.2 mmol, 1.2 eq) was then added to the solution at 0°C. The reaction was warmed to room temperature and stirred for 1 h. Aqueous NaHCCb (30 mL) was added and then extracted with EtOAc (x 3). The organic phase was combined and dried over Na₂SC>4. Removal solvents under reduced pressure gave l -(phenylsulfonyl)- lH- pyrrolo[3,2-c]pyridine (LXXVI) as a yellow solid. (1.52 g, 5.88 mmol, 69.4percent yield) . NMR (CDCI₃, 400 MHz) δ ppm 6.75 (d, J=3.6Hz, 1H), 7.48 (t, J=8Hz, 2H), 7.55 - 7.61 (m, 2H), 7.89 - 7.93 (m, 3H), 8.49 (d, J=6Hz, 1H), 8.88 (s, 1H); ESIMS found for C₁₃H₁₀N₂O₂S mlz 259.1 (M+H).
69.4%	Stage #1: With sodium hydride In tetrahydrofuran; mineral oil at 0℃; for 0.5 h; Stage #2: at 0 - 20℃; for 1 h;	To a solution of lH-pyrrolo[3,2-c]pyridine (LXXIV) (1 g, 8.47 mmol, 1.0 eq) in THF (10 mL) was added NaH (60percent in mineral oil) (0.24 g, 10.2 mmol, 1.2 eq) at 0°C. The mixture was stirred at 0°C for 0.5 h. PhS0₂Cl (LXXV) (1.80 g, 10.2 mmol, 1.2 eq) was then added to the solution at 0°C. The reaction was warmed to room temperature and stirred for 1 h. Aqueous NaHCC (30 mL) was added and then extracted with EtOAc (x 3). The organic phase was combined and dried over Na2SC>4. Removal solvents under reduced pressure gave 1 - (phenylsulfonyl)-lH-pyrrolo[3,2-c]pyridine (LXXVI) as a yellow solid. (1.52 g, 5.88 mmol, 69.4percent yield). NMR (CDCI3, 400 MHz) δ ppm 6.75 (d, J=3.6Hz, 1H), 7.48 (t, J=8Hz, 2H), 7.55 - 7.61 (m, 2H), 7.89 - 7.93 (m, 3H), 8.49 (d, J=6Hz, 1H), 8.88 (s, 1H); ESIMS found for Ci₃HioN₂02S mlz 259.1 (M+H).
69.4%	Stage #1: With sodium hydride In tetrahydrofuran; mineral oil at 0℃; for 0.5 h; Stage #2: at 0 - 20℃; for 1 h;	To a solution of lH-pyrrolo[3,2-c]pyridine (XCI) (1 g, 8.47 mmol, 1.0 eq) in THF (10 mL) was added NaH (60percent in mineral oil) (0.24 g, 10.2 mmol, 1.2 eq) at 0°C. The mixture was stirred at 0°C for 0.5 h. PhS0₂Cl (XCII) (1.80 g, 10.2 mmol, 1.2 eq) was then added to the solution at 0°C. The reaction was warmed to room temperature and stirred for 1 h. Aqueous NaHCC>3 (30 mL) was added and then extracted with EtOAc (x 3). The organic phase was combined and dried over Na₂SC>₄. Removal solvents under reduced pressure gave l-(phenylsulfonyl)-lH- pyrrolo[3,2-c]pyridine (XCIII) as a yellow solid. (1.52 g, 5.88 mmol, 69.4percent yield). NMR (CDC , 400 MHz) δ ppm 6.75 (d, J=3.6Hz, 1H), 7.48 (t, J=8Hz, 2H), 7.55 - 7.61 (m, 2H), 7.89 - 7.93 (m, 3H), 8.49 (d, J=6Hz, 1H), 8.88 (s, 1H); ESIMS found for C₁3H₁0N₂O₂S mlz 259.1 (M+H).

69.4%

Stage #1: With sodium hydride In tetrahydrofuran; mineral oil at 0℃; for 0.5 h;

Step 1 [0675] To a solution of lH-pyrrolo[3,2-c]pyridine (LXXIV) (1 g, 8.47 mmol, 1.0 eq) in THF (10 mL) was added NaH (60percent in mineral oil) (0.24 g, 10.2 mmol, 1.2 eq) at 0°C. The mixture was stirred at 0°C for 0.5 h. PhS0₂Cl (LXXV) ( 1.80 g, 10.2 mmol, 1.2 eq) was then added to the solution at 0°C. The reaction was warmed to room temperature and stirred for 1 h. Aqueous NaHCC^ (30 mL) was added and then extracted with EtOAc (x 3). The organic phase was combined and dried over Na₂SC>4. Removal solvents under reduced pressure gave 1 - (phenylsulfonyl)-lH-pyrrolo[3,2-c]pyridine (LXXVI) as a yellow solid. (1.52 g, 5.88 mmol, 69.4percent yield). NMR (CDC1₃, 400 MHz) δ ppm 6.75 (d, J=3.6Hz, 1H), 7.48 (t, J=8Hz, 2H), 7.55 - 7.61 (m, 2H), 7.89 - 7.93 (m, 3H), 8.49 (d, J=6Hz, 1H), 8.88 (s, 1H); ESIMS found for C₁3H₁0N₂O₂S mlz 259.1 (M+H).

References: [1] Synthesis, 2005, # 20, p. 3581 - 3588.
[2] Patent: WO2017/23987, 2017, A1, . Location in patent: Paragraph 0675; 0676.
[3] Patent: WO2017/24003, 2017, A1, . Location in patent: Paragraph 0675; 0676.
[4] Patent: WO2017/24010, 2017, A1, . Location in patent: Paragraph 0622; 0623.
[5] Patent: WO2017/23984, 2017, A1, . Location in patent: Paragraph 0675.
[6] Tetrahedron, 1993, vol. 49, # 14, p. 2885 - 2914.
[7] Patent: WO2015/88045, 2015, A1, . Location in patent: Paragraph 0339; 0340.
[8] Patent: US2017/8885, 2017, A1, . Location in patent: Paragraph 0741-0742.

2
[ 1678-53-1 ]
[ 109113-39-5 ]

References: [1] Tetrahedron, 1993, vol. 49, # 14, p. 2885 - 2914.

3
[ 148760-47-8 ]
[ 109113-39-5 ]

References: [1] Tetrahedron, 1993, vol. 49, # 14, p. 2885 - 2914.

4
[ 123367-22-6 ]
[ 109113-39-5 ]

References: [1] Tetrahedron, 1993, vol. 49, # 14, p. 2885 - 2914.

5
[ 148760-46-7 ]
[ 109113-39-5 ]

References: [1] Tetrahedron, 1993, vol. 49, # 14, p. 2885 - 2914.

[ 109113-39-5 ] Synthesis Path-Downstream 1~35

1
[ 271-34-1 ]
[ 98-09-9 ]
[ 109113-39-5 ]

Yield	Reaction Conditions	Operation in experiment
69.4%		To a solution of lH-pyrrolo[3,2-c]pyridine (LXXIV) (1 g, 8.47 mmol, 1.0 eq) in THF (10 mL) was added NaH (60% in mineral oil) (0.24 g, 10.2 mmol, 1.2 eq) at 0C. The mixture was stirred at 0C for 0.5 h. PhS02Cl (LXXV) (1.80 g, 10.2 mmol, 1.2 eq) was then added to the solution at 0C. The reaction was warmed to room temperature and stirred for 1 h. Aqueous NaHCCb (30 mL) was added and then extracted with EtOAc (x 3). The organic phase was combined and dried over Na2SC>4. Removal solvents under reduced pressure gave l -(phenylsulfonyl)- lH- pyrrolo[3,2-c]pyridine (LXXVI) as a yellow solid. (1.52 g, 5.88 mmol, 69.4% yield) . NMR (CDCI3, 400 MHz) delta ppm 6.75 (d, J=3.6Hz, 1H), 7.48 (t, J=8Hz, 2H), 7.55 - 7.61 (m, 2H), 7.89 - 7.93 (m, 3H), 8.49 (d, J=6Hz, 1H), 8.88 (s, 1H); ESIMS found for C13H10N2O2S mlz 259.1 (M+H).
69.4%		To a solution of lH-pyrrolo[3,2-c]pyridine (LXXIV) (1 g, 8.47 mmol, 1.0 eq) in THF (10 mL) was added NaH (60% in mineral oil) (0.24 g, 10.2 mmol, 1.2 eq) at 0C. The mixture was stirred at 0C for 0.5 h. PhS02Cl (LXXV) (1.80 g, 10.2 mmol, 1.2 eq) was then added to the solution at 0C. The reaction was warmed to room temperature and stirred for 1 h. Aqueous NaHCC (30 mL) was added and then extracted with EtOAc (x 3). The organic phase was combined and dried over Na2SC>4. Removal solvents under reduced pressure gave 1 - (phenylsulfonyl)-lH-pyrrolo[3,2-c]pyridine (LXXVI) as a yellow solid. (1.52 g, 5.88 mmol, 69.4% yield). NMR (CDCI3, 400 MHz) delta ppm 6.75 (d, J=3.6Hz, 1H), 7.48 (t, J=8Hz, 2H), 7.55 - 7.61 (m, 2H), 7.89 - 7.93 (m, 3H), 8.49 (d, J=6Hz, 1H), 8.88 (s, 1H); ESIMS found for Ci3HioN202S mlz 259.1 (M+H).
69.4%		To a solution of lH-pyrrolo[3,2-c]pyridine (XCI) (1 g, 8.47 mmol, 1.0 eq) in THF (10 mL) was added NaH (60% in mineral oil) (0.24 g, 10.2 mmol, 1.2 eq) at 0C. The mixture was stirred at 0C for 0.5 h. PhS02Cl (XCII) (1.80 g, 10.2 mmol, 1.2 eq) was then added to the solution at 0C. The reaction was warmed to room temperature and stirred for 1 h. Aqueous NaHCC>3 (30 mL) was added and then extracted with EtOAc (x 3). The organic phase was combined and dried over Na2SC>4. Removal solvents under reduced pressure gave l-(phenylsulfonyl)-lH- pyrrolo[3,2-c]pyridine (XCIII) as a yellow solid. (1.52 g, 5.88 mmol, 69.4% yield). NMR (CDC , 400 MHz) delta ppm 6.75 (d, J=3.6Hz, 1H), 7.48 (t, J=8Hz, 2H), 7.55 - 7.61 (m, 2H), 7.89 - 7.93 (m, 3H), 8.49 (d, J=6Hz, 1H), 8.88 (s, 1H); ESIMS found for C13H10N2O2S mlz 259.1 (M+H).

69.4%		Step 1 [0675] To a solution of lH-pyrrolo[3,2-c]pyridine (LXXIV) (1 g, 8.47 mmol, 1.0 eq) in THF (10 mL) was added NaH (60% in mineral oil) (0.24 g, 10.2 mmol, 1.2 eq) at 0C. The mixture was stirred at 0C for 0.5 h. PhS02Cl (LXXV) ( 1.80 g, 10.2 mmol, 1.2 eq) was then added to the solution at 0C. The reaction was warmed to room temperature and stirred for 1 h. Aqueous NaHCC^ (30 mL) was added and then extracted with EtOAc (x 3). The organic phase was combined and dried over Na2SC>4. Removal solvents under reduced pressure gave 1 - (phenylsulfonyl)-lH-pyrrolo[3,2-c]pyridine (LXXVI) as a yellow solid. (1.52 g, 5.88 mmol, 69.4% yield). NMR (CDC13, 400 MHz) delta ppm 6.75 (d, J=3.6Hz, 1H), 7.48 (t, J=8Hz, 2H), 7.55 - 7.61 (m, 2H), 7.89 - 7.93 (m, 3H), 8.49 (d, J=6Hz, 1H), 8.88 (s, 1H); ESIMS found for C13H10N2O2S mlz 259.1 (M+H).
		A solution of 5-azaindole 3-1 (5 g, 42.3 mmol) in THF (50 mL) was added to a suspension of NaH (60% in mineral oil, 2 g, 50.8 mmol) in THF (50 mL) at 0C over 30 minutes. The resulting reaction mixture was allowed to warm to room temperature and stirred for 30 minutes. The reaction mixture was again cooled to 0C, and benzenesulfonyl chloride (6.5 mL, 50.8 mmol) was added thereto over a period of 10 minutes, and the mixture was stirred at room temperature for 2 hours. The reaction mixture was diluted with saturated NH4C1 solution (25 mL) and ethyl acetate (50 mL) . The organic layer was separated, and the aqueous layer was extracted with ethyl acetate (25 mL x 3) . The combined organic layers were washed with brine (50 mL) , dried over anhydrous Na2SC>4, and concentrated under reduced pressure to give the crude product 3-2 (10.5 g, 96%) which was used for next step without purification; LCMS: m/z 259.1 [M + 1] .
		Step I: 1-(benzenesulfonyl)pyrrolo[3,2-c]pyridine (3-2) A solution of 5-azaindole 3-1 (5 g, 42.3 mmol) in THF (50 mL) was added to a suspension of NaH (60% in mineral oil, 2 g, 50.8 mmol) in THF (50 mL) at 0 C. over 30 minutes. The resulting reaction mixture was allowed to warm to room temperature and stirred for 30 minutes. The reaction mixture was again cooled to 0 C., and benzenesulfonyl chloride (6.5 mL, 50.8 mmol) was added thereto over a period of 10 minutes, and the mixture was stirred at room temperature for 2 hours. The reaction mixture was diluted with saturated NH4Cl solution (25 mL) and ethyl acetate (50 mL). The organic layer was separated, and the aqueous layer was extracted with ethyl acetate (25 mL*3). The combined organic layers were washed with brine (50 mL), dried over anhydrous Na2SO4, and concentrated under reduced pressure to give the crude product 3-2 (10.5 g, 96%) which was used for next step without purification; LCMS: m/z 259.1 [M++1].

References: [1]Synthesis,2005,p. 3581 - 3588.
[2]Patent: WO2017/23987,2017,A1 .Location in patent: Paragraph 0675; 0676.
[3]Patent: WO2017/24003,2017,A1 .Location in patent: Paragraph 0675; 0676.
[4]Patent: WO2017/24010,2017,A1 .Location in patent: Paragraph 0622; 0623.
[5]Patent: WO2017/23984,2017,A1 .Location in patent: Paragraph 0675.
[6]Tetrahedron,1993,vol. 49,p. 2885 - 2914.
[7]Patent: WO2015/88045,2015,A1 .Location in patent: Paragraph 0339; 0340.
[8]Patent: US2017/8885,2017,A1 .Location in patent: Paragraph 0741-0742.

2
[ 75-77-4 ]
[ 109113-39-5 ]
1-Benzenesulfonyl-2-trimethylsilyl-1H-pyrrolo<3,2-c>pyridine [ No CAS ]

References: [1]Tetrahedron,1993,vol. 49,p. 2885 - 2914.

3
[ 124-38-9 ]
[ 109113-39-5 ]
[ 109113-45-3 ]

References: [1]Tetrahedron,1993,vol. 49,p. 2885 - 2914.

4
[ 541-41-3 ]
[ 109113-39-5 ]
1-Benzenesulfonyl-2-ethoxycarbonyl-1H-pyrrolo<3,2-c>pyridine [ No CAS ]

References: [1]Tetrahedron,1993,vol. 49,p. 2885 - 2914.

5
[ 108-24-7 ]
[ 109113-39-5 ]
[ 109113-41-9 ]

References: [1]Tetrahedron,1993,vol. 49,p. 2885 - 2914.

6
[ 123-11-5 ]
[ 109113-39-5 ]
[ 139125-04-5 ]

References: [1]Journal of the Chemical Society. Perkin transactions I,1991,p. 3173 - 3175.

7
[ 109113-39-5 ]
[ 125335-81-1 ]
[ 148729-71-9 ]

References: [1]Tetrahedron,1993,vol. 49,p. 2885 - 2914.

8
[ 109113-39-5 ]
[ 125335-82-2 ]
[ 148729-73-1 ]

References: [1]Tetrahedron,1993,vol. 49,p. 2885 - 2914.

9
[ 109113-39-5 ]
[ 125335-84-4 ]
2-(1-Benzenesulfonyl-1H-pyrrolo<3,2-c>pyridine)-4-(3-diisopropylaminocarbonyl-2-methoxypyridyl)-1,1-ethanol [ No CAS ]

References: [1]Tetrahedron,1993,vol. 49,p. 2885 - 2914.

10
[ 109113-39-5 ]
[ 125335-98-0 ]
[ 125335-95-7 ]
2-(1H-Pyrrolo<3,2-c>pyridine)-4-(3-diethylaminocarbonyl-2-methoxypyridyl)ketone [ No CAS ]

References: [1]Tetrahedron,1993,vol. 49,p. 2885 - 2914.
[2]Tetrahedron,1993,vol. 49,p. 2885 - 2914.

11
[ 109113-39-5 ]
1-Benzenesulfonyl-2-deuterio-1H-pyrrolo<3,2-c>pyridine [ No CAS ]

References: [1]Tetrahedron,1993,vol. 49,p. 2885 - 2914.

12
[ 109113-39-5 ]
[ 75-03-6 ]
1-Benzenesulfonyl-2-ethyl-1H-pyrrolo<3,2-c>pyridine [ No CAS ]

References: [1]Tetrahedron,1993,vol. 49,p. 2885 - 2914.

13
[ 109113-39-5 ]
[ 75-07-0 ]
1-Benzenesulfonyl-2-(1-hydroxyethyl)-1H-pyrrolo<3,2-c>pyridine [ No CAS ]

References: [1]Tetrahedron,1993,vol. 49,p. 2885 - 2914.

14
[ 109113-39-5 ]
[ 98-86-2 ]
1-Benzenesulfonyl-2-(1-hydroxy-1-phenylethyl)-1H-pyrrolo<3,2-c>pyridine [ No CAS ]

References: [1]Synthesis,2005,p. 3581 - 3588.
[2]Tetrahedron,1993,vol. 49,p. 2885 - 2914.

15
[ 109113-39-5 ]
[ 109-94-4 ]
[ 109113-44-2 ]

References: [1]Tetrahedron,1993,vol. 49,p. 2885 - 2914.

16
[ 121-43-7 ]
[ 109113-39-5 ]
1-benzenesulfonyl-1H-pyrrolo[3,2-c]pyridine-2-boronic acid dimethyl ester [ No CAS ]

References: [1]Synthesis,2005,p. 3581 - 3588.

17
[ 109113-39-5 ]
1-benzenesulfonyl-2-iodo-1H-pyrrolo[3,2-c]pyridine [ No CAS ]

References: [1]Synthesis,2005,p. 3581 - 3588.

18
[ 109113-39-5 ]
[ 68-12-2 ]
[ 109113-44-2 ]

References: [1]Synthesis,2005,p. 3581 - 3588.

19
[ 109113-39-5 ]
[ 74-88-4 ]
1-benzenesulfonyl-2-methyl-1H-pyrrolo[3,2-c]pyridine [ No CAS ]

References: [1]Synthesis,2005,p. 3581 - 3588.

20
[ 109113-39-5 ]
1-benzenesulfonyl-1H-pyrrolo[3,2-c]pyridine-2-boronic acid [ No CAS ]

References: [1]Synthesis,2005,p. 3581 - 3588.

21
[ 1074-98-2 ]
zinc [ No CAS ]
[ 109113-39-5 ]

References: [1]Tetrahedron,1993,vol. 49,p. 2885 - 2914.
[2]Tetrahedron,1993,vol. 49,p. 2885 - 2914.
[3]Tetrahedron,1993,vol. 49,p. 2885 - 2914.

22
[ 109113-39-5 ]
1-Benzenesulfonyl-2-methoxycarbonyl-1H-pyrrolo<3,2-c>pyridine [ No CAS ]

References: [1]Tetrahedron,1993,vol. 49,p. 2885 - 2914.

23
[ 109113-39-5 ]
[ 125335-95-7 ]

References: [1]Tetrahedron,1993,vol. 49,p. 2885 - 2914.

24
[ 109113-39-5 ]
2-(1-Benzenesulfonyl-1H-pyrrolo<3,2-c>pyridine)-4-(3-diisopropylaminocarbonyl-2-methoxypyridyl)methanol [ No CAS ]

References: [1]Tetrahedron,1993,vol. 49,p. 2885 - 2914.

25
[ 109113-39-5 ]
2-(1-Benzenesulfonyl-1H-pyrrolo<3,2-c>pyridine)-4-(3-diisopropylaminocarbonyl-2-methoxypyridyl)-1,1-ethanol [ No CAS ]

References: [1]Tetrahedron,1993,vol. 49,p. 2885 - 2914.

26
[ 109113-39-5 ]
[ 148729-73-1 ]

References: [1]Tetrahedron,1993,vol. 49,p. 2885 - 2914.
[2]Tetrahedron,1993,vol. 49,p. 2885 - 2914.

27
[ 148760-47-8 ]
[ 109113-39-5 ]

References: [1]Tetrahedron,1993,vol. 49,p. 2885 - 2914.

28
[ 123367-22-6 ]
[ 109113-39-5 ]

References: [1]Tetrahedron,1993,vol. 49,p. 2885 - 2914.

29
[ 148760-46-7 ]
[ 109113-39-5 ]

References: [1]Tetrahedron,1993,vol. 49,p. 2885 - 2914.

Yield	Reaction Conditions	Operation in experiment
		General procedure: To a solution of 1H-pyrrolo[2,3-b]pyridine (20 g, 169 mmol, (available from, for example Sigma Aldrich) in tetrahydrofuran (THF) (250 mL) was added sodium hydride (10.16 g, 254mmol) portionwise during 5 mm under nitrogen at 0 C. The reaction mixture was stirred at0C for 30 mm, then benzenesulfonyl chloride was added dropwise under nitrogen at 0Cthen stirred for 2 h at r.t., until the starting material had been completely consumed (TLC,EtOAc:PE = 1:1). The mixture was poured into H20 (200 mL)and extracted with EtOAc (3200 mL). The organic layers were washed with brine (3 x 150 mL), dried over Na2504 andfiltered. The solvent was evaporated in vacuo to give the crude product, which was purifiedby recrystallization with (EtOAc and PE) to give desired product as a white solid (30 g, 69%)LCMS (Method D): Rt = 1.76 mi MH = 259
		General procedure: Intermediate 1: 1-(Phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine To a solution of 1H-pyrrolo[2,3-b]pyridine (20 g, 169 mmol, (available from, for example Sigma Aldrich) in tetrahydrofuran (THF) (250 mL) was added sodium hydride (10.16 g, 254 mmol) portionwise during 5 min under nitrogen at 0 C. The reaction mixture was stirred at 0 C. for 30 min, then benzenesulfonyl chloride was added dropwise under nitrogen at 0 C. then stirred for 2 h at r.t., until the starting material had been completely consumed (TLC, EtOAc:PE=1:1). The mixture was poured into H2O (200 mL) and extracted with EtOAc (3200 mL). The organic layers were washed with brine (3150 mL), dried over Na2SO4 and filtered. The solvent was evaporated in vacuo to give the crude product, which was purified by recrystallization with (EtOAc and PE) to give desired product as a white solid (30 g, 69%)

31
[ 109113-39-5 ]
1-(phenylsulfonyl)-1H-pyrrolo[3,2-c]pyridine-5-oxide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
97.9%	With 3-chloro-benzenecarboperoxoic acid; In 1,4-dioxane; at 20℃; for 5h;	To a solution of l-(phenylsulfonyl)- lH-pyrrolo[3,2-c]pyridine (LXXVI) (10 g, 38.7 mmol, 1.0 eq) in dioxane (100 mL) was added mCPBA (7.5 g, 42.5 mmol, 1.1 eq) at room temperature. The mixture was stirred at room temperature for 5 h. Aqueous Na2SC>3 ( 100 mL) was added and extracted with DCM (x 3). The organic phase was combined and washed with aqueous NaHCC and brine, then dried over Na2S04. Removal of the solvents gave l -(phenylsulfonyl)-lH- pyrrolo[3,2-c]pyridine 5-oxide (LXXVII) as a yellow solid (10.4 g, 37.9 mmol, 97.9% yield). NMR (CDCI3, 400 MHz) delta ppm 6.65 (d, J=3.6Hz, 1H), 7.54 (t, J=8Hz, 2H), 7.63 - 7.68 (m, 2H), 7.86 - 7.92 (m, 3H), 8.49 (dd, J=1.6Hz, J=7.6Hz, IH), 8.51 (s, IH); ESIMS found for C13H10N2O3S mlz 275.0 (M+H).
97.9%	With 3-chloro-benzenecarboperoxoic acid; In 1,4-dioxane; at 20℃; for 5h;	To a solution of l-(phenylsulfonyl)-lH-pyrrolo[3,2-c]pyridine (LXXVI) (10 g, 38.7 mmol, 1.0 eq) in dioxane (100 mL) was added mCPBA (7.5 g, 42.5 mmol, 1.1 eq) at room temperature. The mixture was stirred at room temperature for 5 h. Aqueous Na2SC>3 (100 mL) was added and extracted with DCM (x 3). The organic phase was combined and washed with aqueous NaHCCb and brine, then dried over Na2SC>4. Removal of the solvents gave 1- (phenylsulfonyl)-lH-pyrrolo[3,2-c]pyridine 5-oxide (LXXVII) as a yellow solid (10.4 g, 37.9 mmol, 97.9% yield). NMR (CDC13, 400 MHz) delta ppm 6.65 (d, J=3.6Hz, IH), 7.54 (t, J=8Hz, 2H), 7.63 - 7.68 (m, 2H), 7.86 - 7.92 (m, 3H), 8.49 (dd, J=1.6Hz, J=7.6Hz, IH), 8.51 (s, IH); ESIMS found for Ci3Hi0N2O3S mlz 275.0 (M+H).
97.9%	With 3-chloro-benzenecarboperoxoic acid; In 1,4-dioxane; at 20℃; for 5h;	To a solution of l-(phenylsulfonyl)-lH-pyrrolo[3,2-c]pyridine (XCIII) (10 g, 38.7 mmol, 1.0 eq) in dioxane (100 mL) was added mCPBA (7.5 g, 42.5 mmol, 1.1 eq) at room temperature. The mixture was stirred at room temperature for 5 h. Aqueous Na2SC>3 (100 mL) was added and extracted with DCM (x 3). The organic phase was combined and washed with aqueous NaHC03 and brine, then dried overNa2S04. Removal of the solvents gave l-(phenylsulfonyl)-lH- pyrrolo[3,2-c]pyridine 5-oxide (XCIV) as a yellow solid (10.4 g, 37.9 mmol, 97.9% yield). NMR (CDCh, 400 MHz) delta ppm 6.65 (d, J=3.6Hz, 1H), 7.54 (t, J=8Hz, 2H), 7.63 - 7.68 (m, 2H), 7.86 - 7.92 (m, 3H), 8.49 (dd, J=1.6Hz, J=7.6Hz, 1H), 8.51 (s, 1H); ESIMS found for C13H10N2O3S mlz 275.0 (M+H).

97.9%	With 3-chloro-benzenecarboperoxoic acid; In 1,4-dioxane; at 20℃; for 5h;	Step 2 [0676] To a solution of l-(phenylsulfonyl)-lH-pyrrolo[3,2-c]pyridine (LXXVI) (10 g, 38.7 mmol, 1.0 eq) in dioxane (100 mL) was added mCPBA (7.5 g, 42.5 mmol, 1.1 eq) at room temperature. The mixture was stirred at room temperature for 5 h. Aqueous Na2SC>3 (100 mL) was added and extracted with DCM (x 3). The organic phase was combined and washed with aqueous NaHCC and brine, then dried over Na2S04. Removal of the solvents gave 1- (phenylsulfonyl)-lH-pyrrolo[3,2-c]pyridine 5-oxide (LXXVII) as a yellow solid (10.4 g, 37.9 mmol, 97.9% yield). NMR (CDC13, 400 MHz) delta ppm 6.65 (d, J=3.6Hz, IH), 7.54 (t, J=8Hz, 2H), 7.63 - 7.68 (m, 2H), 7.86 - 7.92 (m, 3H), 8.49 (dd, J=1.6Hz, J=7.6Hz, IH), 8.51 (s, IH); ESIMS found for C13H10N2O3S mlz 275.0 (M+H).
8.5 g	With 3-chloro-benzenecarboperoxoic acid; In chloroform; at 10 - 35℃; for 24h;	m-Chloroperoxybenzoic acid (~70%, 63 g, 369.7 mmol) was added in portions to a stirred solution of 3-2 (9.5 g, 36.9 mmol) in CHCI3 (250 mL) at room temperature, and the reaction mixture was stirred for 24 hours. The reaction mixture was cooled to 0C, and 10% aqueous sodium sulfite solution (50 mL) was added thereto followed by saturated aqueous NaHC03 solution. The organic layer was separated, and the aqueous layer was extracted with CH2C12 (50 mL. x 3). The combined organic layers were dried over anhydrous Na2S04, and concentrated under reduced pressure. The obtained residue was triturated with diethyl ether to give the desired product 3-3 as a creamy solid (8.5 g, 84%); LCMS: m/z 275.1 [ + 1].
835 g	With 3-chloro-benzenecarboperoxoic acid; In chloroform; at 20℃; for 24h;	Step II: <strong>[109113-39-5]1-(benzenesulfonyl)pyrrolo[3,2-c]pyridine</strong>-N-oxide (3-3) m-Chloroperoxybenzoic acid (?70%, 63 g, 369.7 mmol) was added in portions to a stirred solution of 3-2 (9.5 g, 36.9 mmol) in CHCl3 (250 mL) at room temperature, and the reaction mixture was stirred for 24 hours. The reaction mixture was cooled to 0 C., and 10% aqueous sodium sulfite solution (50 mL) was added thereto followed by saturated aqueous NaHCO3 solution. The organic layer was separated, and the aqueous layer was extracted with CH2Cl2 (50 mL*3). The combined organic layers were dried over anhydrous Na2SO4, and concentrated under reduced pressure. The obtained residue was triturated with diethyl ether to give the desired product 3-3 as a creamy solid (8.5 g, 84%); LCMS: m/z 275.1[M++1].
	With 3-chloro-benzenecarboperoxoic acid; In dichloromethane; at 20℃; for 1h;	An EasyMax 400 mL reactor was charged with a solution of l-(phenylsulfonyl)-lH- pyrrolo[3,2-c]pyridine ([109113-39-5], 12 g, 46.458 mmol) in DCM (315 mL). (0329) solution was added mCPBA (12.026 g, 69.686 mmol). The reaction mixture was stirred at rt for 60 min, and quenched with aqueous sodium sulfite solution. The aqueous layer was separated and the organic layer was washed with aqueous sodium bicarbonate solution and brine. The organic layer was isolated, dried (MgS04) and concentrated in vacuo to give a cream solid. This solid was crystallized in ACN to afford 1-25 (8.3 g, 65%). The filtrate was concentrated to afford a second batch of 1-25 (3.5 g), which was purified by column chromatography (silica gel; eluent: DCM/7N NFT in MeOH 100/0 to 95/5) to afford 1.8 g of the compound, which was crystallized in ACN to afford an additional batch of 1-25 (1.39 g, 11%).

References: [1]Patent: WO2017/23987,2017,A1 .Location in patent: Paragraph 0675; 0677.
[2]Patent: WO2017/24003,2017,A1 .Location in patent: Paragraph 0675; 0677.
[3]Patent: WO2017/24010,2017,A1 .Location in patent: Paragraph 0622; 0624.
[4]Patent: WO2017/23984,2017,A1 .Location in patent: Paragraph 0676.
[5]Patent: WO2015/88045,2015,A1 .Location in patent: Paragraph 0339; 0342.
[6]Patent: US2017/8885,2017,A1 .Location in patent: Paragraph 0742; 0744.
[7]Patent: WO2019/243533,2019,A1 .Location in patent: Page/Page column 55.

32
[ 109113-39-5 ]
1-(benzenesulfonyl)-4-chloro-1H-pyrrolo[3,2-c]pyridine [ No CAS ]

References: [1]Patent: WO2015/88045,2015,A1 .
[2]Patent: US2017/8885,2017,A1 .
[3]Patent: WO2017/23987,2017,A1 .
[4]Patent: WO2017/24003,2017,A1 .
[5]Patent: WO2017/23984,2017,A1 .

33
[ 109113-39-5 ]
1-(benzenesulfonyl)-4-chloropyrrolo[3,2-c]pyridine-2-carbaldehyde [ No CAS ]

References: [1]Patent: WO2015/88045,2015,A1 .
[2]Patent: US2017/8885,2017,A1 .

34
[ 109113-39-5 ]
1-(benzenesulfonyl)-4-chloro-2-[(E,Z)-2-methoxyvinyl]pyrrolo[3,2-c]pyridine [ No CAS ]

References: [1]Patent: WO2015/88045,2015,A1 .
[2]Patent: US2017/8885,2017,A1 .

35
[ 109113-39-5 ]
2-(1-(benzenesulfonyl)-4-chloropyrrolo[3,2-c]pyridin-2-yl)acetaldehyde [ No CAS ]

References: [1]Patent: WO2015/88045,2015,A1 .
[2]Patent: US2017/8885,2017,A1 .

Historical Records

Technical Information

• Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • Friedel-Crafts Reaction • Hydrogenolysis of Benzyl Ether • Preparation of Alkylbenzene • Reactions of Benzene and Substituted Benzenes • Vilsmeier-Haack Reaction

Related Functional Groups of
[ 109113-39-5 ]

Aryls

A123566 [1145678-74-5]

(1-Tosyl-1H-indol-4-yl)methanamine

Similarity: 0.82

A310819 [40899-71-6]

1-(Phenylsulfonyl)-1H-indole

Similarity: 0.82

A276671 [80360-20-9]

1-(Phenylsulfonyl)-1H-indole-3-carbaldehyde

Similarity: 0.81

A252165 [348640-02-8]

1-Tosyl-1H-pyrrolo[2,3-b]pyridine

Similarity: 0.80

A273293 [896722-51-3]

6-Methyl-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine

Similarity: 0.79

Sulfamides

A123566 [1145678-74-5]

(1-Tosyl-1H-indol-4-yl)methanamine

Similarity: 0.82

A310819 [40899-71-6]

1-(Phenylsulfonyl)-1H-indole

Similarity: 0.82

A276671 [80360-20-9]

1-(Phenylsulfonyl)-1H-indole-3-carbaldehyde

Similarity: 0.81

A252165 [348640-02-8]

1-Tosyl-1H-pyrrolo[2,3-b]pyridine

Similarity: 0.80

A273293 [896722-51-3]

6-Methyl-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine

Similarity: 0.79

Related Parent Nucleus of
[ 109113-39-5 ]

Other Aromatic Heterocycles

A252165 [348640-02-8]

1-Tosyl-1H-pyrrolo[2,3-b]pyridine

Similarity: 0.80

A273293 [896722-51-3]

6-Methyl-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine

Similarity: 0.79

A133819 [896722-50-2]

6-Chloro-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine

Similarity: 0.75

A155769 [348640-07-3]

4-Bromo-1-tosyl-1H-pyrrolo[2,3-b]pyridine

Similarity: 0.74

A302094 [880769-95-9]

3-Bromo-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine

Similarity: 0.73

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H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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CAS No.: 109113-39-5

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