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[ CAS No. 524-38-9 ] {[proInfo.proName]}

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Chemical Structure| 524-38-9
Chemical Structure| 524-38-9
Structure of 524-38-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 524-38-9 ]

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Product Details of [ 524-38-9 ]

CAS No. :524-38-9 MDL No. :MFCD00005891
Formula : C8H5NO3 Boiling Point : -
Linear Structure Formula :HON(CO)2C6H4 InChI Key :CFMZSMGAMPBRBE-UHFFFAOYSA-N
M.W : 163.13 Pubchem ID :10665
Synonyms :

Calculated chemistry of [ 524-38-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.64
TPSA : 57.61 ?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) : -6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.07
Log Po/w (XLOGP3) : 0.82
Log Po/w (WLOGP) : 0.29
Log Po/w (MLOGP) : 1.21
Log Po/w (SILICOS-IT) : 0.46
Consensus Log Po/w : 0.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.74
Solubility : 2.98 mg/ml ; 0.0183 mol/l
Class : Very soluble
Log S (Ali) : -1.61
Solubility : 3.99 mg/ml ; 0.0244 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.48
Solubility : 5.44 mg/ml ; 0.0333 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.4

Safety of [ 524-38-9 ]

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

Application In Synthesis of [ 524-38-9 ]

* 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 [ 524-38-9 ]

[ 524-38-9 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 4728-12-5 ]
  • [ 524-38-9 ]
  • [ 114778-38-0 ]
  • 2
  • [ 524-38-9 ]
  • [ 118591-58-5 ]
  • [ 185022-23-5 ]
  • 3
  • [ 524-38-9 ]
  • [ 216019-28-2 ]
  • N-(3-isopropyl)-phenoxyphtalimide [ No CAS ]
  • 4
  • [ 524-38-9 ]
  • [ 53308-95-5 ]
  • [ 142137-06-2 ]
  • 5
  • [ 524-38-9 ]
  • [ 17701-61-0 ]
  • [ 464189-15-9 ]
YieldReaction ConditionsOperation in experiment
73% With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 20℃; for 1h; [91] A solution of diisopropylazodicarboxylate (DIAD, 0.52 mL, 2.8 mmol) prepared in 2 mL anhydrous THF) was slowly added to a stirred mixture of benzyl 3-hydroxy-2,2- dimethylpropanoate (590 mg, 2.8 mmol), triphenylphosphine (820 mg, 3.1 mmol) and N- hydroxyphthalimide (510 mg, 3.1 mmol) prepared in 20 mL anhydrous THF at 0 C. After stirring the mixture at room temperature under a nitrogen atmosphere for 24 h, THF was removed under reduced pressure and the residue re-dissolved in 40 mL of ethyl acetate. The ethyl acetate mixture was washed with water (10 mL) three times, brine and dry-loaded onto a 40-g silica column. The final product was obtained in 73% yield (730 mg) as a white solid after FCC purification (hexane/ethyl acetate). [92] NMR (CDCh, 400 MHz): 5 7.84 (m, 2H), 7.76 (s, 2H), 7.39 (m, 5H), 5.19 (s, 2H), 4.32 (s, 2H), 1.42 (s, 6H); 13C NMR (CDC13, 100 MHz): 5 175.0, 163.1, 136.0, 134.4, 129.0, 128.5, 128.1, 123.5, 83.6, 66.7, 43.2, 22.2, MS (ESI+): m/z (intensity), 354.4 ([M+H]+, 100%).
  • 6
  • [ 13220-33-2 ]
  • [ 524-38-9 ]
  • [ 160229-79-8 ]
YieldReaction ConditionsOperation in experiment
97% With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 0℃; for 6h;Inert atmosphere; General procedure: To a solution of 3-quinuclidinol 2 (1.00 g, 7.86 mmol) in THF (39 mL) cooled to 0 °C were added diethyl azodicarboxylate (2.47 mL, 15.7 mmol), N-hydroxyphthalimide (2.05 g, 12.6 mmol), and triphenylphosphine (4.12 g, 15.7 mmol). After the reaction mixture was stirred for 6 h (monitored by TLC), it was treated with H2O (40 mL) and extracted with chloroform (3 × 30 mL). The combined organic layer was washed with brine, dried over magnesium sulfate, and concentrated under reduced pressure. The resulting crude oil was purified by column chromatography on silica gel (ethyl acetate/hexane = 15:1) to yield 2-(quinuclidin-3-yloxyisoindoline-1,3-dione 3 (1.80 g, 85percent) as an oil
  • 7
  • [ 524-38-9 ]
  • [ 145691-59-4 ]
  • C15H9Br2NO3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 0 - 20℃; for 3h;Inert atmosphere; General procedure: To a solution of alcohol (1mmol) in freshly distilled THF (5ml) was added triphenylphosphine (1.1mmol) and N-hydroxylphthalimide (1.1mmol). After the solution was cooled to 0°C diisopropylazodicarboxylate (1.1mmol) was added dropwise. The solution was allowed to warm to room temperature over 3h. Reaction progress was monitored by TLC (1:1 heptanes:ethyl acetate). Hydrazine monohydrate (1.1mmol) was then added and the solution was allowed to stir for 30min. The resulting reaction mixture was filtered to remove the white precipitate. The filtrate was concentrated and subjected to flash chromatography (1:1 heptanes/ethyl acetate). The resulting product was dissolved in ether and treated with HCl (2.0M solution in ether) to afford the HCl salt of the O-alkylhydroxylamine. Contaminating diisopropyl hydrazinodicarboxylate could be washed away from the HCl salt with dichloromethane
  • 8
  • [ 524-38-9 ]
  • [ 40724-47-8 ]
  • 4-[[1,3-bis(oxidanylidene)isoindol-2-yl]oxymethyl]benzenesulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
85% With potassium carbonate; In N,N-dimethyl-formamide; at 80℃; for 0.5h; [0056] 4-[[1.3-bis(oxidanylidene)isoindol-2-yl1oxymethvHbenzenesulfonamide (3') [0057] 4-sulfonamido-benzylbromide (Guillon et al., 2011) (460 mg, 1.84 mmol) and N- hydroxyphthalimide (360 mg, 1.2 eq) were dissolved in DMF (4 mL). K2C03 (276 mg, 2 mmol) was added and the mixture was stirred at 80 °C for 30 min then diluted with ethyl acetate, acidified with HC1, washed with water, concentrated to give copious precipitate (520 mg, 85percent). NMR (498 MHz, methanol-c 4) delta ppm 7.92 (d, 2 H, J 8.1 Hz , arom.), 7.82 (s, 4 H, arom.); 7.71 (d, 2 H, arom.), 4.82 (s, 2 H, CH2). 13C NMR (126 MHz, methanol-c 4) delta ppm 164.87, 145.69, 139.89, 135.90, 131.16, 130.22, 127.32,124.39, 79.72. ESI-MS calculated for Ci5H13N205S (M+H)+: 333.0540, found: 333.0549.
  • 9
  • [ 524-38-9 ]
  • [ 302348-51-2 ]
  • 2-((4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)oxy)isoindoline-1,3-dione [ No CAS ]
  • 11
  • [ 524-38-9 ]
  • [ 402-69-7 ]
  • C14H7FN2O4 [ No CAS ]
  • 12
  • [ 6624-49-3 ]
  • [ 524-38-9 ]
  • C18H10N2O4 [ No CAS ]
  • 13
  • [ 524-38-9 ]
  • [ 94201-40-8 ]
  • C20H18N2O4 [ No CAS ]
  • 14
  • [ 19748-66-4 ]
  • [ 524-38-9 ]
  • 2-(3-(pyrrolidin-1-yl)propoxy)isoindole-1,3-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
26.2% With N-ethyl-N,N-diisopropylamine; triphenylphosphine; In tetrahydrofuran; at 0 - 20℃; for 12h; Cooling to 0 ° C, 2-hydroxyisoindole-1,3-dione 2a (2.5 g, 15.33 mmol), 3-(pyrrolidin-1-yl)propanol 2b (1.98 g, 15.33 mmol, well known Method of "Catalysis Communications, 2007, 8 (11), 16711674 "Prepared" and triphenylphosphine (4.02 g, 15.33 mmol) were dissolved in 50 mL of tetrahydrofuran, and N,N-diisopropylethylamine (3.1 g, 15.33 mmol) was added dropwise, and the mixture was stirred at room temperature for 12 hours. The reaction solution was concentrated under reduced pressure. The obtained residue was concentrated under reduced pressure, and then filtered, and then filtered.The resulting residue was purified by eluent system A using a CombiFlash rapid preparation apparatus.The title compound 2c (1.1 g) was obtained.Yield: 26.2percent.
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