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[ CAS No. 73721-78-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 73721-78-5
Chemical Structure| 73721-78-5
Structure of 73721-78-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 73721-78-5 ]

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Product Citations

Product Details of [ 73721-78-5 ]

CAS No. :73721-78-5 MDL No. :MFCD08276267
Formula : C9H8N2O5 Boiling Point : No data available
Linear Structure Formula :- InChI Key :HHNTZMHFBQIQAK-UHFFFAOYSA-N
M.W : 224.17 Pubchem ID :153453
Synonyms :

Calculated chemistry of [ 73721-78-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 56.54
TPSA : 112.22 ?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) : -7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.92
Log Po/w (XLOGP3) : 0.66
Log Po/w (WLOGP) : 1.06
Log Po/w (MLOGP) : 0.14
Log Po/w (SILICOS-IT) : -1.29
Consensus Log Po/w : 0.3

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.66
Solubility : 4.91 mg/ml ; 0.0219 mol/l
Class : Very soluble
Log S (Ali) : -2.59
Solubility : 0.573 mg/ml ; 0.00255 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.55
Solubility : 6.36 mg/ml ; 0.0284 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.19

Safety of [ 73721-78-5 ]

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

Application In Synthesis of [ 73721-78-5 ]

* 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 [ 73721-78-5 ]

[ 73721-78-5 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 73721-78-5 ]
  • [ 5623-11-0 ]
  • 2
  • [ 412341-84-5 ]
  • [ 7732-18-5 ]
  • [ 73721-78-5 ]
  • 4
  • 6-nitro-acetylanthranil [ No CAS ]
  • [ 73721-78-5 ]
  • 5
  • [ 73721-78-5 ]
  • [ 24666-56-6 ]
  • [ 1620018-94-1 ]
YieldReaction ConditionsOperation in experiment
35% With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In water; N,N-dimethyl-formamide; at 20.0℃; for 24.0h;Inert atmosphere; Step 3. Synthesis of rac-2-Acetamido-N-(2,6-dioxopiperidin-3-yi)-6-nitrobenzamide [00302] The starting acid (3.10 g, 13.8 mmol) was mixed with hydroxybenzotriazole (HOBt, 2.12 g of the hydrate, 13.8 mmol) and l-ethyl-3-(3-dimethylaminopropyl)- carbodiimide hydrochloride (EDC, 2.54 g, 13.3 mmol), under a nitrogen atmosphere. N,N- dimethylformamide (DMF, 21.4 mL) was added and the mixture was stirred for 30 minutes at room temperature. rac-3-Aminopiperidine-2,6-dione hydrochloride (5.01 g, 30.4 mmol) was added, followed by Nu,Nu-diisopropylethylamine (DIEA, 9.63 mL, 55.3 mmol). The reaction mixture was stirred at 20C, while monitoring by HPLC. After 24 hours, the reaction mixture showed approximately 40% conversion to the desired product containing some remaining starting acid, but no amine. Then, the reaction mixture was slowly poured into 200 mL water with vigorous stirring. After 20 minutes, a white precipitate began to form. The mixture was placed in the refrigerator for 18 hours. Then, the precipitate was isolated by filtration. The filter cake was washed with 50 mL ether, and air dried to provide the title compound (1.60 g, 4.79 mmol, 35%) as a white powder. XH NMR (300 MHz, DMSO-d6) delta 1 1.16 (s, 1H), 9.40 (s, 1H), 9.34 (d, J = 8.0 Hz, 1H), 8.53 (d, J = 7.5 Hz, 1H), 7.89 (dd, J = 8.2, 0.98 Hz, 1H), 7.66 (t, J = 8.3 Hz, 1H), 4.79 (m, 1H), 2.85(m, 1H), 2.59 (m, 1H), 2.21 (m, 1H), 2.20 (s, 3H), 2.03 (m, 1H). MS (ESI-) calc. for [Ci4H14N406-H]" 333.3, found 333.2.
  • 6
  • [ 412341-84-5 ]
  • [ 73721-78-5 ]
  • 7
  • [ 50573-74-5 ]
  • [ 73721-78-5 ]
  • 8
  • [ 73721-78-5 ]
  • [ 1620018-95-2 ]
  • 9
  • [ 73721-78-5 ]
  • [ 1620018-93-0 ]
  • C14H12(2)H2N4O3 [ No CAS ]
  • 10
  • [ 50573-74-5 ]
  • [ 75-36-5 ]
  • [ 73721-78-5 ]
YieldReaction ConditionsOperation in experiment
Alkaline conditions; Reaction of compound 1 with acetyl chloride andbase, such as Et3N, Hunig?s Base, or imidazole in eitheracetonitrile or tetrahydrofuran at either room temperature orC. provided compound la.
  • 11
  • [ 412341-84-5 ]
  • [ 64-19-7 ]
  • [ 73721-78-5 ]
YieldReaction ConditionsOperation in experiment
for 2191.5h; Acetic anhydride was selected as an acylation and dehydration reagent. Initially, compound 1 was refluxed in neat acetic anhydride (4.8 equivalents), followed by cooling and filtration to provide compound 2, which contained 5 wt % of acetic acid and was converted to an acetylated compound 1 ,2-acetamido-6-nitrobenzoic acid 1 a, over a three month period under ambient storage in a glass bottle. In order to improve the stability of compound 2, the amount of acetic anhydride was reduced to 2.2 equivalents and isopropyl acetate was used as an alternative solvent.
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Technical Information

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