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[ CAS No. 28783-41-7 ] {[proInfo.proName]}

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Chemical Structure| 28783-41-7
Chemical Structure| 28783-41-7
Structure of 28783-41-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 28783-41-7 ]

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Product Details of [ 28783-41-7 ]

CAS No. :28783-41-7 MDL No. :MFCD05861485
Formula : C7H10ClNS Boiling Point : -
Linear Structure Formula :- InChI Key :QMXCTKPNQFJZGK-UHFFFAOYSA-N
M.W : 175.68 Pubchem ID :10176342
Synonyms :

Calculated chemistry of [ 28783-41-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.43
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.63
TPSA : 40.27 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.84
Log Po/w (WLOGP) : 1.66
Log Po/w (MLOGP) : 1.53
Log Po/w (SILICOS-IT) : 3.22
Consensus Log Po/w : 1.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.46
Solubility : 0.611 mg/ml ; 0.00348 mol/l
Class : Soluble
Log S (Ali) : -2.31
Solubility : 0.868 mg/ml ; 0.00494 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.52
Solubility : 0.531 mg/ml ; 0.00302 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.21

Safety of [ 28783-41-7 ]

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 [ 28783-41-7 ]

* 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 [ 28783-41-7 ]

[ 28783-41-7 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 204205-33-4 ]
  • [ 28783-41-7 ]
  • 5-(α-cyclopropylcarbonyl-2-fluorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In acetonitrile; at 25 - 35℃; for 5h;Product distribution / selectivity; Example-1; Preparation of 5-(a-cyclopropyIcarbonyI-2-fluorobenzyl)- 4,5,6,7,- tetrahydrothieno[3,2-c] pyridine compound of formula-4.2-fluoro-a-cyclopropyl carbonyl benzyl bromide (6.1 grams) was added to a mixture of 4,5,6,7-tetrahydrothieno[3,2-c] pyridine hydrochloride (5.0 grams) and potassium carbonate (6.0 grams) in acetonitrile (50 ml) at temperature 25 to 35C and stirred for 5 hours. The reaction mixture was filtered and the filtrate was distilled off completely. The obtained residue was purified using cyclohexane and ethyl acetate to provide the title compound.Yield: 8.0 grams
With potassium carbonate; In acetonitrile; at 25 - 35℃; for 5h;Product distribution / selectivity; Example 1Preparation of 5-(alpha-cyclopropylcarbonyl-2-fluorobenzyl)-4,5,6,7,-tetrahydrothieno[3,2-c] pyridine Compound of Formula-42-fluoro-alpha-cyclopropyl carbonyl benzyl bromide (6.1 grams) was added to a mixture of 4,5,6,7-tetrahydrothieno[3,2-c] pyridine hydrochloride (5.0 grams) and potassium carbonate (6.0 grams) in acetonitrile (50 ml) at temperature 25 to 35 C. and stirred for 5 hours. The reaction mixture was filtered and the filtrate was distilled off completely. The obtained residue was purified using cyclohexane and ethyl acetate to provide the title compound.Yield: 8.0 grams
  • 2
  • [ 204205-33-4 ]
  • [ 28783-41-7 ]
  • [ 1287752-37-7 ]
YieldReaction ConditionsOperation in experiment
73.1% (38.9 mmol) of 4,5,6,7-tetrahydrothieno [3,2-c] -pyridine hydrochloride was added to a 100 mL two-necked flask,Potassium bicarbonate 20 Og (0.2 mol) was added with stirring at room temperature.After the reaction for 30 minutes, a mixture of 10.03 g (39. Ommol) of 2-bromo-1-cyclopropyl- (2-fluorophenyl) ethanone and 10 mL of acetonitrile was added dropwise over about 30 minutes.Reaction at room temperature for 25 hours, TLC monitoring reaction. The solid was filtered off, washed with 10 mL of acetonitrile, and then the solvent was removed under reduced pressure at 50 C,To the residue was added 20 mL of acetone, cooled to 10 C, and 6.5 mL of a 48% aqueous hydrobromic acid solution was added dropwise at this temperature. Precipitation was observed at the end of the dropwise addition and stirring was continued at room temperature for 3 hours. Cooled to 0-5 C, filtered and washed with 5 mL of acetone to give 11.258 white crystals in 73.1% yield,
  • 3
  • [ 204205-33-4 ]
  • [ 28783-41-7 ]
  • 1-cyclopropyl-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-(2-fluorophenyl)ethanone hydrochloride [ No CAS ]
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