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[ CAS No. 1843-90-9 ] {[proInfo.proName]}

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Chemical Structure| 1843-90-9
Chemical Structure| 1843-90-9
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Product Details of [ 1843-90-9 ]

CAS No. :1843-90-9 MDL No. :MFCD18208786
Formula : C9H8O3 Boiling Point : -
Linear Structure Formula :- InChI Key :CTRTZLJYANJCHF-UHFFFAOYSA-N
M.W : 164.16 Pubchem ID :11126601
Synonyms :

Calculated chemistry of [ 1843-90-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.04
TPSA : 46.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.59
Log Po/w (XLOGP3) : 1.02
Log Po/w (WLOGP) : 1.36
Log Po/w (MLOGP) : 0.43
Log Po/w (SILICOS-IT) : 1.93
Consensus Log Po/w : 1.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.87
Solubility : 2.21 mg/ml ; 0.0135 mol/l
Class : Very soluble
Log S (Ali) : -1.59
Solubility : 4.25 mg/ml ; 0.0259 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.27
Solubility : 0.878 mg/ml ; 0.00535 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.94

Safety of [ 1843-90-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 UN#:
Hazard Statements:H302-H312-H332 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1843-90-9 ]

* 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 [ 1843-90-9 ]

[ 1843-90-9 ] Synthesis Path-Downstream   1~5

YieldReaction ConditionsOperation in experiment
Brenzcatechin, 1.)Acrylnitril, 2.)3nHCl, Δ --> Verb. 3a, 3.)HCl 25percentig --> Verb. 4a, 4.)P2O5, H3PO4 (Cyclisierung);
3-(2-Hydroxy-phenoxy)-propansaeure (17a), 85percent H3PO4, P2O5;
8-Methoxy-4-oxochroman / wfr. Xylol, 1.)AlCl3 (100grad), 2.)wss. HCl (0grad);
  • 2
  • [ 1843-90-9 ]
  • ethyl[(2,3-dihydro-4-oxo-4H-1-benzopyran-8-yl)oxy]acetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
84% R.8 Ethyl[(2,3-dihydro-4-oxo-4H-1-benzopyran-8-yl)oxy]acetate Reference Example 8 Ethyl[(2,3-dihydro-4-oxo-4H-1-benzopyran-8-yl)oxy]acetate Using 2,3-dihydro-8-hydroxy-4H-1-benzopyran-4-one, the procedure of Reference Example 1 was otherwise repeated to synthesize the title compound. Yield 84%. m.p. 56-66° C. (ethyl acetate-hexane) 1H-NMR (CDCl3) δ: 1.30 (3H, t, J=7.2 Hz), 2.84 (2H, t, J=6.4 Hz), 4.28 (2H, q, J=7.2 Hz), 4.65 (2H, t, J=6.4 Hz), 4.71 (2H, s), 6.93 (1H, t, J=7.6 Hz), 7.01 (1H, dd, J=7.6, 1.8 Hz), 7.57 (1H, dd, J=7.6, 1.8 Hz).
  • 3
  • [ 20351-79-5 ]
  • [ 1843-90-9 ]
YieldReaction ConditionsOperation in experiment
56% aluminium trichloride; In 5,5-dimethyl-1,3-cyclohexadiene; Reference Example 37 2,3-Dihydro-8-hydroxy-4H-1-benzopyran-4-one <strong>[20351-79-5]2,3-Dihydro-8-methoxy-4H-1-benzopyran-4-one</strong> (7.59 g, 42.4 mmol) was dissolved in xylene (80 mL) followed by addition of anhydrous aluminum chloride (11.4 g, 85.5 mmol), and the mixture was stirred at 100 C. for 2 hours. After cooling, the reaction mixture was poured into iced water and extracted with ethyl acetate. The organic layer was washed with 1N-hydrochloric acid and saturated aqueous sodium chloride solution, dried over MgSO4, and filtered. The filtrate was concentrated under reduced pressure and the residue was crystallized from methanol-ethyl acetate-diethyl ether to provide 3.94 g of the title compound. Yield 56%. m.p. 93-96 C. 1H-NMR (CDCl3) delta: 2.86 (2H, t, J=6.4 Hz), 4.63 (2H, t, J=6.4 Hz), 5.72 (1H, s), 6.93 (1H, t, J=8.0 Hz), 7.14 (1H, dd, J=7.8, 1.6 Hz), 7.44 (1H, dd, J=7.8, 1.6 Hz).
With boron tribromide; In dichloromethane; at -78 - 20℃; for 2h;Inert atmosphere; Compound 25-2 (0.10 g, 0.56 muMol) was dissolved in dichloromethane (3 mL), and the solution was cooled to-78C. A 1 mol/L boron tribromide solution in dichloromethane (2.80 mL, 2.80 muMol) was added dropwise to the solutionunder nitrogen atmosphere, and the mixture was stirred at room temperature for 2 hours. The mixture was cooled to-78C, and water was added to the mixture. The organic layer was extracted with ethyl acetate, dried over anhydroussodium sulfate, and concentrated under reduced pressure to obtain compound 25-3 as a crude product, which was usedas it is in the next reaction.1H NMR (400 MHz, DMSO-d6, delta): 9.52 (s, 1H), 7.19 (dd, J = 8.0, 1.6 Hz, 1H), 7.04-7.02 (m, 1H), 6.84 (t, J = 7.6 Hz, 1H),4.53 (t, J = 6.4 Hz, 2H), 2.77 (t, J = 6.4 Hz, 2H).
  • 4
  • [ 90-05-1 ]
  • [ 1843-90-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: sodium hydride / N,N-dimethyl-formamide; paraffin oil / 0.5 h / 0 °C / Inert atmosphere 1.2: 18 h / 20 °C / Inert atmosphere 2.1: trifluorormethanesulfonic acid / 0.5 h / 80 °C 3.1: boron tribromide / dichloromethane / 2 h / -78 - 20 °C / Inert atmosphere
Multi-step reaction with 3 steps 1.1: sodium hydride / N,N-dimethyl-formamide; paraffin oil / 0.5 h / 0 °C / Inert atmosphere 1.2: 18 h / 20 °C / Inert atmosphere 2.1: trifluorormethanesulfonic acid / 0.5 h / 80 °C 3.1: boron tribromide / dichloromethane / 2 h / -78 - 20 °C / Inert atmosphere
  • 5
  • [ 20370-80-3 ]
  • [ 1843-90-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: trifluorormethanesulfonic acid / 0.5 h / 80 °C 2: boron tribromide / dichloromethane / 2 h / -78 - 20 °C / Inert atmosphere
Multi-step reaction with 2 steps 1: trifluorormethanesulfonic acid / 0.5 h / 80 °C 2: boron tribromide / dichloromethane / 2 h / -78 - 20 °C / Inert atmosphere
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