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[ CAS No. 4752-10-7 ] {[proInfo.proName]}

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Chemical Structure| 4752-10-7
Chemical Structure| 4752-10-7
Structure of 4752-10-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4752-10-7 ]

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Product Details of [ 4752-10-7 ]

CAS No. :4752-10-7 MDL No. :MFCD00006909
Formula : C8H4Cl2N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ODCNAEMHGMYADO-UHFFFAOYSA-N
M.W : 199.04 Pubchem ID :78490
Synonyms :

Calculated chemistry of [ 4752-10-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.56
TPSA : 25.78 ?2

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) : -5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.18
Log Po/w (XLOGP3) : 3.53
Log Po/w (WLOGP) : 2.94
Log Po/w (MLOGP) : 2.84
Log Po/w (SILICOS-IT) : 3.21
Consensus Log Po/w : 2.94

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.91
Solubility : 0.0242 mg/ml ; 0.000122 mol/l
Class : Soluble
Log S (Ali) : -3.76
Solubility : 0.0349 mg/ml ; 0.000176 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.57
Solubility : 0.00542 mg/ml ; 0.0000272 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.8

Safety of [ 4752-10-7 ]

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

Application In Synthesis of [ 4752-10-7 ]

* 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 [ 4752-10-7 ]

[ 4752-10-7 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 4752-10-7 ]
  • [ 95-54-5 ]
  • [ 4506-61-0 ]
  • 2
  • [ 4752-10-7 ]
  • [ 5369-19-7 ]
  • (3-<i>tert</i>-butyl-phenyl)-(4-chloro-phthalazin-1-yl)-amine [ No CAS ]
  • 3
  • [ 1075-35-0 ]
  • [ 4752-10-7 ]
  • [ 881170-96-3 ]
YieldReaction ConditionsOperation in experiment
98% With aluminum (III) chloride; In 1,2-dichloro-ethane;Reflux; Inert atmosphere; In a 500 mL round-bottomed flask, <strong>[1075-35-0]5-chloro-2-methylindole</strong> (1.00 g, 6.04 mmol) and 1,4-dichlorophthalazine (1.26 g, 6.34 mmol) were taken up in 80 mL dichloroethane. Aluminum chloride (1.13 g, 8.46 mmol) was added, and the mixture refluxed overnight, under a nitrogen-filled balloon. After cooling slightly, the reaction mixture was poured into a mixture of ice and 2 M hydrochloric acid. This was stirred until all the ice had melted, and the layers separated. The aqueous layer was extracted with additional dichloroethane, and the combined organic extracts washed with brine, dried over anhydrous magnesium sulfate, filtered, and evaporated to give material of sufficient purity to be used directly in the next step (1.95 g, 98% yield): 1H NMR (DMSO-d6) δ 11.88 (s, 1H), 8.34-8.38 (m, 1H), 8.14-8.19 (m, 1H), 8.04-8.10 (m, 1H), 7.93 (dt, J=8.1, 1.0 Hz, 1H), 7.46 (d, J=8.6 Hz, 1H), 7.20 (d, J=1.8 Hz, 1H), 7.13 (dd, J=8.6, 2.0 Hz, 1H), 2.40 (s, 3H)
5-Chloro-2-methylindole (0.74 g, 2.26 mmol) and 1,4-dichloro- phthalazine (0.45 g, 2.26 mmol) were treated with 30 mL of 1,2- dichloroethane and 3.2 mmol of AlCl3 (427 mg). The resulting suspension was heated to 65 C overnight. The reaction was cooled and quenched with 3 niL water. The resultant precipitate was filtered and dried under vacuum to give 0.65 g of the sub-title compound. MS: ESI (negative): 326, 328 (M-H).
  • 4
  • [ 4752-10-7 ]
  • [ 1123-63-3 ]
  • [ 1340596-21-5 ]
YieldReaction ConditionsOperation in experiment
98% With sodium hydride; In N,N-dimethyl-formamide; at 20℃; for 3.0h; General procedure: To a solution of 26 (1 mmol) and 21a and 21d (1 mmol) in dry DMF (5 mL) was added NaH (1.1 mmol) portionwise and the reaction mixture was allowed to stir at room temperature for 3 h, poured on ice-cold water (20 mL) and the solid precipitated out was filtered and dried under high vacuum.
  • 5
  • [ 4752-10-7 ]
  • [ 20605-41-8 ]
  • 6-chloro-3-methoxymethyl-[1,2,4]triazolo[3,4-<i>a</i>]phthalazine [ No CAS ]
YieldReaction ConditionsOperation in experiment
79% In butan-1-ol; at 118℃; for 1h;Inert atmosphere; 1,4-Dichlorophthalazine (500 mg, 2.51 mmol), <strong>[20605-41-8]2-<strong>[20605-41-8]methoxyacetohydrazide</strong></strong> (523.0607 mg, 5.02 mmol) dissolved in 1-Butanol (8 mL) allowed to stir at 118 C under argon atmosphere for 1 h. The solvents were then evaporated off under reduced pressure and purified by silica gel column chromatography. The desired product was obtained as a white color solid in 79% yield (493 mg). 1H NMR (400 MHz, Chloroform-d) delta 8.73 (ddd, J = 8.0, 1.3, 0.6 Hz, 1H), 8.30 (ddd, J = 8.2, 1.2, 0.6 Hz, 1H), 8.03 (ddd, J = 7.9, 7.3, 1.2 Hz, 1H), 7.93- 7.88 (m, 1H), 5.03 (s, 2H), 3.52 (s, 3H). LRMS: C26H28N8O2; (M+H)+ = 485.2 m/z. Yield: 79%.
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