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

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Cat. No.: {[proInfo.prAm]}
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   1~10

  • 1
  • [ 4728-12-5 ]
  • [ 524-38-9 ]
  • [ 114778-38-0 ]
  • 2
  • [ 524-38-9 ]
  • [ 53308-95-5 ]
  • [ 142137-06-2 ]
  • 3
  • [ 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
  • 4
  • [ 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 ]
  • 6
  • [ 524-38-9 ]
  • [ 402-69-7 ]
  • C14H7FN2O4 [ No CAS ]
  • 7
  • [ 6624-49-3 ]
  • [ 524-38-9 ]
  • C18H10N2O4 [ No CAS ]
  • 8
  • [ 524-38-9 ]
  • [ 94201-40-8 ]
  • C20H18N2O4 [ No CAS ]
  • 9
  • [ 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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