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[ CAS No. 2415-80-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2415-80-7
Chemical Structure| 2415-80-7
Structure of 2415-80-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2415-80-7 ]

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Product Details of [ 2415-80-7 ]

CAS No. :2415-80-7 MDL No. :MFCD00001272
Formula : C9H8Cl2 Boiling Point : -
Linear Structure Formula :- InChI Key :WLWFQGXZIDYWQF-UHFFFAOYSA-N
M.W : 187.07 Pubchem ID :95349
Synonyms :

Calculated chemistry of [ 2415-80-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.54
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.38
Log Po/w (XLOGP3) : 3.27
Log Po/w (WLOGP) : 3.35
Log Po/w (MLOGP) : 3.46
Log Po/w (SILICOS-IT) : 3.74
Consensus Log Po/w : 3.24

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.4
Solubility : 0.0749 mg/ml ; 0.0004 mol/l
Class : Soluble
Log S (Ali) : -2.94
Solubility : 0.213 mg/ml ; 0.00114 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.22
Solubility : 0.0113 mg/ml ; 0.0000605 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 2415-80-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2415-80-7 ]

* 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 [ 2415-80-7 ]

[ 2415-80-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 2415-80-7 ]
  • [ 3356-89-6 ]
YieldReaction ConditionsOperation in experiment
77% With nitrosylsulfuric acid; In nitromethane; at 70 - 75℃; for 3h; General procedure: A reaction vessel with a magnetic stirrer was charged with reactants in the followingsequence: NOHSO4 (3 mmol), nitromethane (3 ml) and the corresponding1,1-dichlorocyclopropane(1 mmol), then closed with a joint stopper, andplaced in a thermostatic bath. The reaction mixture was vigorously stirredand heated gradually from room temperature up to 70-75 C and thenkept at 70-75 C for 3-4 h. Afterwards, the resulting mixture was passedthrough a layer of SiO2 (40/60), the latter was additionally washed withchloroform (3 × 5 ml). The filtrate was evaporated under reduced pressureto afford the crude product which was recrystallized from ethanol orpurified by column chromatography (Silica gel 40/60, ethyl acetate-lightpetroleum, 1:10). The 1H and 13C NMR spectra of isoxazoles 2a-i, 4b,cand 5b,c were as described elsewhere.14-16
  • 2
  • [ 2415-80-7 ]
  • [ 22513-12-8 ]
  • [ 158591-95-8 ]
  • [ 3356-89-6 ]
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Technical Information

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