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[ CAS No. 4792-33-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 4792-33-0
Chemical Structure| 4792-33-0
Chemical Structure| 4792-33-0
Structure of 4792-33-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4792-33-0 ]

CAS No. :4792-33-0 MDL No. :MFCD08692752
Formula : C9H8O3 Boiling Point : -
Linear Structure Formula :- InChI Key :HTONKCSNONAUAZ-UHFFFAOYSA-N
M.W : 164.16 Pubchem ID :11116379
Synonyms :

Calculated chemistry of [ 4792-33-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.26
TPSA : 35.53 Ų

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) : -6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 1.32
Log Po/w (WLOGP) : 1.21
Log Po/w (MLOGP) : 1.25
Log Po/w (SILICOS-IT) : 2.14
Consensus Log Po/w : 1.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.99
Solubility : 1.67 mg/ml ; 0.0102 mol/l
Class : Very soluble
Log S (Ali) : -1.67
Solubility : 3.53 mg/ml ; 0.0215 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.7
Solubility : 0.331 mg/ml ; 0.00201 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 4792-33-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4792-33-0 ]

* 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 [ 4792-33-0 ]

[ 4792-33-0 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 14963-96-3 ]
  • [ 4792-33-0 ]
  • [ 28281-58-5 ]
YieldReaction ConditionsOperation in experiment
1: 53% 2: 37% With sodium tetrahydroborate In tetrahydrofuran; acetic acid at 50℃; for 2h;
With hydrogenchloride; acetic acid; zinc
reduction;
With sodium tetrahydroborate In tetrahydrofuran at -10 - 0℃; for 2h; Yield given. Yields of byproduct given;
With tetrabutylammonium borohydride In tetrahydrofuran for 4h; Ambient temperature; Yield given. Yields of byproduct given. Title compound not separated from byproducts;
With sodium tetrahydroborate In tetrahydrofuran for 2h; Heating; Yield given. Yields of byproduct given;
With L-Selectride In tetrahydrofuran at -78 - -30℃; for 2h; Yield given. Yields of byproduct given;
With L-Selectride In tetrahydrofuran for 2h; Ambient temperature; Yield given. Yields of byproduct given;
With lithium borohydride In tetrahydrofuran at -10 - 20℃; for 2h; other 3-substituted phthalic anhydrides; var. reducing agents and reaction conditions;
With sodium tetrahydroborate Yield given; Yields of byproduct given;

  • 2
  • [ 4792-33-0 ]
  • [ 14963-97-4 ]
YieldReaction ConditionsOperation in experiment
90% With potassium hydroxide; potassium permanganate In water for 12h; Ambient temperature;
  • 3
  • [ 90047-52-2 ]
  • [ 4792-33-0 ]
  • [ 28281-58-5 ]
YieldReaction ConditionsOperation in experiment
1: 15% 2: 85% With jones reagent In acetone Heating;
With pyridinium chlorochromate
  • 4
  • [ 437614-10-3 ]
  • [ 4792-33-0 ]
  • [ 77513-40-7 ]
  • 5
  • [ 14963-97-4 ]
  • [ 4792-33-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: acetic anhydride / Heating 2: L-Selectride / tetrahydrofuran / 2 h / Ambient temperature
Multi-step reaction with 2 steps 1: acetic anhydride / 1 h / Heating 2: LiBH4 / tetrahydrofuran / 2 h / -10 - 20 °C / other 3-substituted phthalic anhydrides; var. reducing agents and reaction conditions
Multi-step reaction with 2 steps 1: 170 °C / Erhitzen unter vermindertem Druck 2: acetic acid; aqueous hydrochloric acid; zinc
  • 8
  • [ 71887-28-0 ]
  • [ 4792-33-0 ]
YieldReaction ConditionsOperation in experiment
97% With water; calcium carbonate; In 1,4-dioxane; at 85℃; for 4h; The methyl 2-(bromomethyl)-benzoate (1 equiv) was diluted with dioxane (2.6 mL per mmol of methyl-2-(bromomethyl)-benzoate) and H2O (2.6 mL per mmol of methyl-2-(bromomethyl)-benzoate). CaCO3 (5-10 equiv) was added and the reaction was heated to 85 C for 4-27 h. Residual calcium carbonate was filtered off and the filter cake was washed with EtOAc and H2O. Thefiltrate was partitioned and the organics were extracted with EtOAc, combined, dried over MgSO4 and concentrated in vacuo to afford the desired lactone.
95% With calcium carbonate; In 1,4-dioxane; water; at 85℃; for 3.5 - 4h; 1.8 Preparation of 4-methoxy-3H-isobenzofuran-1-one In a 500 mL round bottom flask was added 15.15 g (0.0585 mol) of 2-bromomethyl, 3-methoxy methyl benzoate, 29.3 g (0.293 mol) of CaCO3, 150 mL of dioxane and 150 mL of water. The flask was placed into an oil bath and the mixture heated with stirring at 85 C. for 3.5 to 4 hours. The CaCO3 was filtered off and washed with ethyl acetate and water. To the filtrate was added ethyl acetate (200 mL) and water (50 mL) and the mixture then shaken in separatory funnel. The water phase was extracted twice with ethyl acetate (50 mL). The ethyl acetate extracts were combined, extracted once with water, dried over MgSO4, and evaporated. This yielded 9.2 g of white crystals of 7-methoxybenzolactone (95% yield). 1H NMR (CDCl3, 300 MHz) delta (ppm): 7.5 (m, 2H), 7.1 (m, 1H), 5.26 (s, 2H), 3.93 (s, 3H). TLC: Rf=0.46 (1:1 EtOAC: hexane).
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