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[ CAS No. 26149-11-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 26149-11-1
Chemical Structure| 26149-11-1
Chemical Structure| 26149-11-1
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Product Details of [ 26149-11-1 ]

CAS No. :26149-11-1 MDL No. :MFCD00955772
Formula : C6H6N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :RYLKVLKLMVFOBM-UHFFFAOYSA-N
M.W : 170.12 Pubchem ID :3798876
Synonyms :

Calculated chemistry of [ 26149-11-1 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.57
TPSA : 88.17 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.12
Log Po/w (XLOGP3) : 1.52
Log Po/w (WLOGP) : 0.7
Log Po/w (MLOGP) : 0.11
Log Po/w (SILICOS-IT) : -1.25
Consensus Log Po/w : 0.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.09
Solubility : 1.38 mg/ml ; 0.00812 mol/l
Class : Soluble
Log S (Ali) : -2.98
Solubility : 0.178 mg/ml ; 0.00105 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.95
Solubility : 19.0 mg/ml ; 0.111 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.09

Safety of [ 26149-11-1 ]

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

Application In Synthesis of [ 26149-11-1 ]

* 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 [ 26149-11-1 ]

[ 26149-11-1 ] Synthesis Path-Downstream   1~4

YieldReaction ConditionsOperation in experiment
6-Methoxy-2(1H)-pyridon, KNO3/H2SO4;
  • 2
  • [ 26149-11-1 ]
  • 3-amino-6-methoxypyridin-2(1H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
With palladium 10% on activated carbon; hydrogen; acetic acid In methanol at 20℃; for 2h; 81.2 Step-2: Synthesis of 3-amino-6-methoxypyridin-2(lH)-one (19): To a stirred solution of 21 (0.7 g, 4.11 mmol) in MeOH (7 mL) were added 10% Pd/C (0.25 g) and glacial acetic acid (catalytic) and the reaction mixture was stirred at room temperature for 2h under hydrogen balloon pressure. Then the reaction mixture was filtered through celite and filtrate was evaporated under reduced pressure to afford 19 (0.54 g, crude) which was used as such in next step without further purification.
  • 3
  • [ 26149-11-1 ]
  • 3-((3-((2-(1-(3-(cyclopropylmethoxy)-4-fluorophenyl)ethyl)pyrrolidin-1-yl)sulfonyl)propyl)amino)-6-methoxypyridin-2(1H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: palladium 10% on activated carbon; hydrogen; acetic acid / methanol / 2 h / 20 °C 2.1: ammonia; acetic acid / methanol / 0.17 h / 20 °C / pH 6-7 2.2: 0 °C
  • 4
  • [ 5446-92-4 ]
  • [ 26149-11-1 ]
YieldReaction ConditionsOperation in experiment
63% With tert.-butylhydroperoxide; ammonia; acetic acid; sodium t-butanolate; In tetrahydrofuran; at -78 - 20℃; for 12h; To a stirred solution of NaOtBu (12.43 g, 129.3 mmol) in liq. NH3(50 mL) was added 20 (4 g, 25.9 mmol) followed by a solution of tert-butyl hydroperoxide (3.06 mL) in THF (50 mL) at -78C. The reaction mixture was allowed to stir at room temperature for 12h. Then the reaction mixture was diluted with water, neutralized with IN HCl solution and extracted with DCM (100 mL x 2). Combined organic layer was washed with brine, dried over anhydrous Na2S04and concentrated under reduced pressure. The crude compound thus obtained was purified by column chromatography using 30% EtOAc in hexane as eluent to afford 21. Yield: 2.8 g, 63%; NMR: 1H NMR (400 MHz, DMSO-d6) delta 12.85 (s, 1H), 8.42 (d, J= 8.9 Hz, 1H), 6.32 - 6.22 (m, 1H), 3.95 (s, 3H).
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