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[ CAS No. 659737-57-2 ] {[proInfo.proName]}

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Chemical Structure| 659737-57-2
Chemical Structure| 659737-57-2
Structure of 659737-57-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 659737-57-2 ]

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Product Citations

Product Details of [ 659737-57-2 ]

CAS No. :659737-57-2 MDL No. :MFCD08276013
Formula : C8H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :YGEDYDDFFVHFEA-UHFFFAOYSA-N
M.W : 149.15 Pubchem ID :11528364
Synonyms :

Calculated chemistry of [ 659737-57-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 43.42
TPSA : 49.33 ?2

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) : -6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.07
Log Po/w (XLOGP3) : 0.42
Log Po/w (WLOGP) : 0.1
Log Po/w (MLOGP) : 0.52
Log Po/w (SILICOS-IT) : 1.37
Consensus Log Po/w : 0.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.43
Solubility : 5.5 mg/ml ; 0.0369 mol/l
Class : Very soluble
Log S (Ali) : -1.02
Solubility : 14.1 mg/ml ; 0.0948 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.29
Solubility : 0.758 mg/ml ; 0.00508 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.13

Safety of [ 659737-57-2 ]

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 [ 659737-57-2 ]

* 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 [ 659737-57-2 ]

[ 659737-57-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 22246-66-8 ]
  • [ 659737-57-2 ]
YieldReaction ConditionsOperation in experiment
100% A mixture [OF 6-METHOXY-2, 3-DIHYDRO-ISOINDOL-1-ONE] (167 mg, 1.0 mmol) and boron tri- bromide (1 M in [CH2C12,] 3.6 mL, 3.6 mmol) in [CH2CI2] (8 mL) [AT-78C] was stirred for 18 h at RT. The mixture was then cooled to-78C and [MEOH] (20 mL) was added. After 2 h at-78C the mixture was evaporated and the residue purified by chromatography [(SI02,] [CH2CL2] : 2N NH3-MeOH 9: 1) to afford the title product (147 mg, 100%) as a white solid. MS m/e = 148.0 (M-H+).
95% 6-Hydroxy-2,3-dihydro-isoindol-1-one<strong>[22246-66-8]6-Methoxy-2,3-dihydro-isoindol-1-one</strong> (90 g, 0.55 moles, 1 equiv) was suspended in 2.52 L of DCM and 661 mL of BBr3 ( 0.66 moles, 1.2 equiv, 1.0 M solution in DCM) was added over 2 h at 0 0C. After the addition was complete, the reaction mixture was allowed to warm to room temperature over 3 h then stirred overnight. The reaction mixture was quenched by the addition of 1 L of MeOH at 0 0C and then stirred at room temperature for 3 h.Solvent was evaporated under vacuum, and the crude material was triturated with minimum amount of MeOH (-400 mL). The solid was filtered and dried under vacuum at 50 0C for 24 h to give 46.3 g of 6-Hydroxy-2,3-dihydro-isoindol-1-one with >98 % purity (56%). The mother liquor was concentrated and triturated with minimum amount of MeOH to afford 32 g of additional 6-Hydroxy-2,3-dihydro-isoindol-1-one with >90 % purity (39%).
79% With methanesulfonic acid; DL-methionine; at 85℃; for 24h;Product distribution / selectivity; Alternatively, to a flask containing <strong>[22246-66-8]6-Methoxy-2,3-dihydro-isoindol-1-one</strong> (435 mmol, 71.0 g) and methionine (771 mmol, 115 g) was added methanesulfonic acid (9.15 mol, 600 mL, 880 g). The reaction was stirred at 85 0C for 24 h and then was cooled and 1 L of water was slowly added to the mixture which caused an exotherm. The mixture was cooled to 5 0C. A tan solid was recovered via filtration, washed with water containing 1% HCI, water, and then dried- in vacuum oven at 45 0C overnight to afford 6-Hydroxy-2,3-dihydro-isoindol-1-one (51.4 g, 79%). MS: ES: M+1: 164.0 (163.1 ) 1H NMR (400 MHz, DMSO-d6) delta ppm 3.76 (s, 3 H) 4.23 (S, 2 H) 7.07-7.12 (m, 2H) 7.41 (d, J=8.97 Hz, 1 H) 8.47 (s, 1 H)
78% To a suspension of (74) (7.07 g, 43.4 mmol) in CH2Cl2 (600 ml) was added BBr3(IM in CH2Cl2, 86.7 ml). The reaction mixture was stirred at room temperature for 4 hr. The solvent and boron residue was removed in vacuo and the remaining solid was dissolved in CH2Cl2, the solution was neutralized with 1 N NaOH (PH = 6.5). Desired compound was precipitated out and filtered. The organic solution was separated and washed with sat. NaCl, dried over Na2SO4 to give the title compound (combined weight 5.1 g, 78 %). MS (ES) m/z 150.1.
With boron tribromide; In dichloromethane; at -78 - 20℃;Heating / reflux; Scheme 9Intermediate 23:Example Compound 13 (150 mg, 0.92 mmol) was dissolved in DCM (20 mL) and cooled to -78 C. To this mixture, BBr3 (1 M, 1.2 mL) was added dropwise. <n="76"/>After 1 hour, the mixture was warmed to room temperature and stirred for another 2 hours. Then, another portion of BBr3 (1 M, 1.2 ml_) was added and the resulting mixture was heated to reflux and stirred overnight. After cooling to room temperature, EtOAc (100 ml_) was added and the organics washed with water, brine and dried over Na2SO4. After concentration, the residue was used in the next step without further purification. HPLC-MS tR = 0.58 min (UV254 nm); mass calculated for formula C8H7NO2 149.0, observed LCMS m/z 150.1 (M+H).

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Technical Information

? Acyl Group Substitution ? Appel Reaction ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bucherer-Bergs Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Chugaev Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Fischer Indole Synthesis ? Grignard Reaction ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Jones Oxidation ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? Martin's Sulfurane Dehydrating Reagent ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mitsunobu Reaction ? Moffatt Oxidation ? Oxidation of Alcohols by DMSO ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Alcohols ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Prins Reaction ? Reactions of Alcohols ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reactions with Organometallic Reagents ? Reformatsky Reaction ? Ritter Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Sharpless Olefin Synthesis ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Stobbe Condensation ? Swern Oxidation ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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