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[ CAS No. 37159-60-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 37159-60-7
Chemical Structure| 37159-60-7
Structure of 37159-60-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 37159-60-7 ]

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Product Details of [ 37159-60-7 ]

CAS No. :37159-60-7 MDL No. :MFCD00799287
Formula : C2BrClN2S Boiling Point : -
Linear Structure Formula :- InChI Key :CXUWGEWQRCXJDC-UHFFFAOYSA-N
M.W : 199.46 Pubchem ID :2725053
Synonyms :

Calculated chemistry of [ 37159-60-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 32.62
TPSA : 54.02 ?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) : -5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.9
Log Po/w (XLOGP3) : 2.74
Log Po/w (WLOGP) : 1.95
Log Po/w (MLOGP) : 0.28
Log Po/w (SILICOS-IT) : 3.73
Consensus Log Po/w : 2.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.33
Solubility : 0.093 mg/ml ; 0.000466 mol/l
Class : Soluble
Log S (Ali) : -3.53
Solubility : 0.059 mg/ml ; 0.000296 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.4
Solubility : 0.803 mg/ml ; 0.00403 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.93

Safety of [ 37159-60-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 37159-60-7 ]

* 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 [ 37159-60-7 ]

[ 37159-60-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 850568-54-6 ]
  • [ 37159-60-7 ]
  • [ 1101173-96-9 ]
YieldReaction ConditionsOperation in experiment
With cesium fluoride;bis(tri-tert-butylphosphine)palladium(0); In 1,4-dioxane; at 100℃; for 16h; To a mixture of <strong>[850568-54-6]4-(tert-butoxycarbonyl)phenylboronic acid</strong> (4.05 g, 17.1 mmol), cesium fluoride (5.57 g, 36.7 mmol), and Pd[P(t-Bu)3]2 (0.708 g, 1.39 mmol) was added dioxane (65 mL) and 3-bromo-5-chloro-l,2,4-thiadiazole (5.02 g, 25.2 mmol). The reaction mixture was degassed by bubbling nitrogen through the solution for 10 minutes and the solution was heated to 100°C. After 16 h, the reaction mixture was partially concentrated and diluted with EtOAc. The organic phase was washed with water (1 x), brine (1 x), dried over MgSO4, filtered, and concentrated. Purification by flash column chromatography on silica gel (eluted with 5percent to 10percent EtOAc in hexanes) gave tert-butyl 4-(3-bromo-l,2,4-thiadiazol-5- yl)phenylcarbamate.
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