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[ CAS No. 3779-27-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3779-27-9
Chemical Structure| 3779-27-9
Structure of 3779-27-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3779-27-9 ]

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Product Details of [ 3779-27-9 ]

CAS No. :3779-27-9 MDL No. :MFCD00052294
Formula : C9H6OS2 Boiling Point : -
Linear Structure Formula :- InChI Key :FYBWRAXKYXTOQC-UHFFFAOYSA-N
M.W : 194.27 Pubchem ID :364428
Synonyms :

Calculated chemistry of [ 3779-27-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.02
TPSA : 73.55 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 2.78
Log Po/w (WLOGP) : 3.29
Log Po/w (MLOGP) : 1.54
Log Po/w (SILICOS-IT) : 5.03
Consensus Log Po/w : 2.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.28
Solubility : 0.102 mg/ml ; 0.000524 mol/l
Class : Soluble
Log S (Ali) : -3.98
Solubility : 0.0203 mg/ml ; 0.000105 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.4
Solubility : 0.0765 mg/ml ; 0.000394 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.62

Safety of [ 3779-27-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3779-27-9 ]

* 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 [ 3779-27-9 ]

[ 3779-27-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 123-91-1 ]
  • [ 6165-68-0 ]
  • [ 4565-31-5 ]
  • aq. NaCl [ No CAS ]
  • [ 3375-31-3 ]
  • [ 497-19-8 ]
  • [ 3779-27-9 ]
YieldReaction ConditionsOperation in experiment
In water; ethyl acetate; Step B 5-(Thien-2-yl)-thiophene-2-carboxaldehyde To a solution of thien-2-ylboronic acid (0.939 g, 7.34 mmol) and Na2 CO3 (2.40 g, 22.6 mmol) in water (75 mL) is added p-dioxane (75 mL). This mixture is treated sequentially with 5-carboxy-2-thiophenecarboxaldehyde (1.43 g, 7.48 mmol) and palladium (II) acetate (151 mg, 0.673 mmol) and allowed to stir at ambient temperature for 16 hours. The solvent is evaporated in vacuo. To the residue is added EtOAc (400 mL) and water (300 mL). The aqueous layer is acidified to pH 1 with 1.0N aq. HCl. The aqueous layer is extracted with EtOAc (2*200 mL). The organic extracts are combined, washing with brine (200 mL), 5percent aq. Na2 S2 O3 (200 mL), sat. aq. NaCl (200 mL), drying (Na2 SO4), and the solvent evaporation in vacuo affords the title compound.
  • 2
  • [ 3779-27-9 ]
  • [ 17919-34-5 ]
  • [ 1147869-76-8 ]
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