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[ CAS No. 6635-90-1 ] {[proInfo.proName]}

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Chemical Structure| 6635-90-1
Chemical Structure| 6635-90-1
Structure of 6635-90-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6635-90-1 ]

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Product Details of [ 6635-90-1 ]

CAS No. :6635-90-1 MDL No. :MFCD03095075
Formula : C7H8N2O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :DJNQRLCFAHKFLZ-UHFFFAOYSA-N
M.W : 168.15 Pubchem ID :243169
Synonyms :

Calculated chemistry of [ 6635-90-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.52
TPSA : 67.94 ?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) : -6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.56
Log Po/w (XLOGP3) : 1.35
Log Po/w (WLOGP) : 1.31
Log Po/w (MLOGP) : -0.21
Log Po/w (SILICOS-IT) : -0.37
Consensus Log Po/w : 0.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.97
Solubility : 1.8 mg/ml ; 0.0107 mol/l
Class : Very soluble
Log S (Ali) : -2.38
Solubility : 0.703 mg/ml ; 0.00418 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.91
Solubility : 2.05 mg/ml ; 0.0122 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 6635-90-1 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H317-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 6635-90-1 ]

* 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 [ 6635-90-1 ]

[ 6635-90-1 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 6635-90-1 ]
  • [ 6635-91-2 ]
YieldReaction ConditionsOperation in experiment
With hydrogen;palladium on activated charcoal; In tetrahydrofuran; at 20℃; for 6h; Reference Example 50 6-Methoxy-4-methylpyridin-3-amine A mixture of 2-methoxy-4-methyl-5-nitropyridine4-Methyl-5-nitro-2-pyrrolidin-1-ylpyridine (1.68 g, 10.0 mmol) and 10% palladium on carbon (168 mg) in tetrahydrofuran (10 mL) was stirred under hydrogen atmosphere at room temperature for 6 hr. Catalyst was removed by filtration and the filtrate was concentrated in vacuo to give the title compound (1.31 g, 9.49 mmol, 95%) as a pale brown solid. 1H NMR (CDCl3) delta 2.16 (s, 3H), 3.28 (brs, 2H), 3.85 (s, 3H), 6.50 (s, 1H), 7.59 (s, 1H).
  • 2
  • tin(II)chloride dihydrate [ No CAS ]
  • [ 6635-90-1 ]
  • [ 6635-91-2 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; In acetic acid; b 5-Amino-2-methoxy-4-methylpyridine A mixture of stannous chloride dihydrate (41 g) and concentrated hydrochloric acid (40 ml) was added slowly to a solution of 2-methoxy-4-methyl-5-nitropyridine (5.1 g) in acetic acid (40 ml), maintaining the temperature below 35 C. The resulting mixture was stirred at room temperature for 2 hours, and then allowed to stand overnight in the refrigerator. The solid was collected and both solid and supernatant were separately basified with a 20% sodium hydroxide solution. The product was extracted with chloroform, combined, dried (anhydrous magnesium sulfate) and concentrated to give 3.9 g of the title compound as a solid, suitable for use in the next reaction.
  • 3
  • [ 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.
  • 4
  • [ 6635-90-1 ]
  • [ 4637-24-5 ]
  • [ 17288-53-8 ]
YieldReaction ConditionsOperation in experiment
In N,N-dimethyl-formamide; at 130℃; 1. The mixture of 2-methoxy-4-methyl-5-nitropyridine (1.68g, 10.0 mmol) and 1,1- dimethoxy-N,N-dimethylmethanamine (14 Ml, 103 mmol) in 10 mL of DMF was heated at 130C overnight, cooled to RT, diluted with EtOAc, washed with water and brine, dried (MgS04), and concentrated. The residue was dissolved in 70 mL of EtOH. To this solution was added 1.06 g of 10% Pd/C. The mixture was stirred under 1 atm of hydrogen atmosphere over 4 days, filtered through a pad of Celite, and washed with EtOH. The filtrate was concentrated to give crude 5-methoxy-lH-pyrrolo[2,3-c]pyridine (quant). H NMR (399 MHz, DMSO-d6) delta ppm 11.26 (1 H, br. s.), 8.33 (1 H, s), 7.53 (1 H, d, 7=2.7 Hz), 6.73 - 6.88 (1 H, m), 6.32 (1 H, d, 7=3.1 Hz), 3.30 (3 H, s).
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