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[ CAS No. 17288-53-8 ] {[proInfo.proName]}

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Chemical Structure| 17288-53-8
Chemical Structure| 17288-53-8
Structure of 17288-53-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 17288-53-8 ]

CAS No. :17288-53-8 MDL No. :MFCD09038907
Formula : C8H8N2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :CCNJNELOBGXDFD-UHFFFAOYSA-N
M.W : 148.16 Pubchem ID :641092
Synonyms :
Chemical Name :5-Methoxy-1H-pyrrolo[2,3-c]pyridine

Calculated chemistry of [ 17288-53-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.59
TPSA : 37.91 ?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) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.27
Log Po/w (XLOGP3) : 1.28
Log Po/w (WLOGP) : 1.57
Log Po/w (MLOGP) : 0.44
Log Po/w (SILICOS-IT) : 2.02
Consensus Log Po/w : 1.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.1
Solubility : 1.16 mg/ml ; 0.00786 mol/l
Class : Soluble
Log S (Ali) : -1.68
Solubility : 3.13 mg/ml ; 0.0211 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.02
Solubility : 0.142 mg/ml ; 0.000959 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.82

Safety of [ 17288-53-8 ]

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

Application In Synthesis of [ 17288-53-8 ]

* 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 [ 17288-53-8 ]

[ 17288-53-8 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 17288-53-8 ]
  • [ 100-97-0 ]
  • [ 227180-23-6 ]
YieldReaction ConditionsOperation in experiment
In DMF (N,N-dimethyl-formamide);Heating / reflux; [0546] 5-Methoxy-1H-pyrrolo [2,3-c] pyridine-3-carbaldehyde can be prepared from 165 using with 1,3, 5,7-tetraaza-adamantane under refluxing conditions with DMF (D. Mazeas et. al, Heterocycles, 1999,50, 1065-80).
  • 2
  • [ 227180-22-5 ]
  • [ 17288-53-8 ]
YieldReaction ConditionsOperation in experiment
With copper(l) iodide; In DMF (N,N-dimethyl-formamide); [0545] 5-Methoxy-lH-pyrrolo [2,3-c] pyridine 164 can be prepared through cyclization of 6-METHOXY-4-TRIMETHYLSILANYLETHYLNYL-PYRIDIN-3-YLAMINE 163 with cuprous iodide in DMF (D. Mazeas et. al, Heterocycles, 1999,50, 1065-80).
YieldReaction ConditionsOperation in experiment
Step 1: Preparation of intermediate 164, 5-Methoxy-1H-pyrrolo[2,3-c]pyridine 5-Methoxy-1H-pyrrolo[2,3-c]pyridine 164 can be prepared through cyclization of 6-methoxy-4-trimethylsilanylethylnyl-pyridin-3-ylamine 163 with cuprous iodide in DMF (D. Mazeas et. al, Heterocycles, 1999, 50, 1065-80).
  • 4
  • [ 6628-77-9 ]
  • 6-(2,6-dichlorophenyl)-2-methanesulfinyl(or sulfonyl)-8-methyl-8H-pyrido<2,3-d>pyrimidin-7-one [ No CAS ]
  • [ 17288-53-8 ]
  • 5
  • [ 17288-53-8 ]
  • 2-(5-methoxy-1<i>H</i>-pyrrolo[2,3-<i>c</i>]pyridin-3-yl)-ethylamine [ No CAS ]
  • 6
  • [ 17288-53-8 ]
  • [ 227180-25-8 ]
  • 7
  • [ 17288-53-8 ]
  • [ 227180-27-0 ]
  • 8
  • [ 17288-53-8 ]
  • N-<2-(5-methoxy-1H-pyrrolo<2,3-c>pyridin-3-yl)ethyl>acetamide [ No CAS ]
  • 9
  • [ 227180-21-4 ]
  • [ 17288-53-8 ]
  • 10
  • [ 227180-19-0 ]
  • [ 17288-53-8 ]
  • 11
  • [ 227180-20-3 ]
  • [ 17288-53-8 ]
  • 12
  • [ 6635-90-1 ]
  • [ 17288-53-8 ]
YieldReaction ConditionsOperation in experiment
With N,N-dimethyl-formamide dimethyl acetal;palladium; In ethanol; ethyl acetate; A solution of 2-methoxy-4-methyl-5-nitropyridine (4.30 g, 25.57 mmol) and dimethylformamide dimethylacetal (35 ml) was heated at reflux under nitrogen for 40 hours. Ethyl acetate was added to this solution (150 ml), and this mixture was washed with water (150 ml). The aqueous extract was back-extracted with ethyl acetate (100 ml), and the organic extracts were combined, dried (Na2 O4), and evaporated under reduced pressure to yield a purple solid. The solid was dissolved in absolute ethanol (200 ml), and 5% palladium on carbon (3.0 g) was added to this solution which was shaken under a hydrogen atmosphere (3 atm) for 3 hours. The resultant reaction mixture was filtered, and the filtrate was evaporated under reduced pressure. Flash chromatography of the residue yielded compound 9 (2.05 g, 13.84 mmol, 54% last step, 50% overall) as a white crystalline solid: mp, 123-124 C.; IR (KBr) 1625, 1580, 1490, 1460, 1320, 1150 cm-1; 1 H NMR (DMSO-d6) delta 11.28 (br s, 1H), 8.37 (s, 1H), 7.57 (t, J=2.8 Hz, 1H), 6.86 (s, 1H), 6.33 (br m, 1H), 3.82 (s, 3H); 13 C NMR (DMSO-d6) delta 157.2, 136.4, 131.5, 130.7, 130.0, 99.6, 96.8, 53.4; LRMS (m/z, relative intensity) 149 (20), 148 (M+, 98), 147 (100), 119 (46), 118 (79), 117 (26), 105 (31), 91 (15), 70 (16); HRMS calculated for C8 H8 N2 O:148.0657, found: 148.0613.
  • 13
  • [ 21901-41-7 ]
  • [ 23056-33-9 ]
  • [ 17288-53-8 ]
YieldReaction ConditionsOperation in experiment
95% With thionyl chloride; In N-methyl-acetamide; dichloromethane; toluene; EXAMPLE 12 5-Methoxypyrrolo[2,3-c]pyridine (Compound 9) A mixture of 4-methyl-5-nitro-1H-pyridine-2-one (5.00 g, 32.44 mmol), thionyl chloride (20 ml), and two drops of dimethylformamide was heated atreflux under nitrogen for 52 hours. The resultant orange colored solution was evaporated under reduced pressure, and a small amount of anhydrous toluene was added and then removed via evaporation under reduced pressure to remove traces of thionyl chloride. The residual oil then passed througha silica gel filter (dried at 150 C. under vacuum overnight, approximately 100 g) followed by methylene chloride (1 1). This filtrate was evaporated under reduced pressure to afford 2-chloro-4-methyl-5-nitropyridine (5.30 g, 30.71 mmol, 95%) as an orange oil, which crystallized below 0 C.; IR (CHCl3) 1605, 1550, 1520, 1450, 1360, 1345 cm-1; 1 H NMR (CDCl3) delta 9.03 (s, 1H), 7.83 (s, 1H), 2.60 (s, 3H); LRMS (m/z, relative intensity) 174 (25), 173 (19), 172 (M+, 68), 157 (74), 155 (100), 128 (27), 101 (47), 100(55], 99 (74), 90 (43), 75 (36).
  • 14
  • [ 17288-53-8 ]
  • [ 1314978-28-3 ]
  • 15
  • [ 591-50-4 ]
  • [ 17288-53-8 ]
  • [ 1175015-06-1 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate;copper acetylacetonate; In dimethyl sulfoxide; at 130℃; for 10h; To a mixture of <strong>[17288-53-8]5-methoxy-1H-pyrrolo[2,3-c]pyridine</strong> (6.00 g, 40.5 mmol; cf. D.Mazeas et al., Heterocycles 50 (1999), 1065), copper(ll) acetylacetonate (1.06 g, 4.05 mmol) and potassium carbonate (11.2 g, 81.0 mmol) in DMSO (63 ml) was added iodobenzene (4.99 ml, 44.6 mmol). The reaction mixture was stirred at 130 0C for 10 h. The mixture was then cooled to room temperature, and a solution of ammonium chloride (20 % in water) was added. The mixture was filtered through celite and the filtrate extracted three times with EA. The organic layers were combined, dried over sodium sulfate, filtered and evaporated under reduced pressure. <n="90"/>Column chromatography of the residue on silica gel (EA/HEP) gave 8.43 g of the title compound.LC/MS (method LC4): m/z = 225
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