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[ CAS No. 127675-46-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 127675-46-1
Chemical Structure| 127675-46-1
Structure of 127675-46-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 127675-46-1 ]

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Product Citations

Product Details of [ 127675-46-1 ]

CAS No. :127675-46-1 MDL No. :MFCD04116001
Formula : C7H3ClF2O Boiling Point : -
Linear Structure Formula :- InChI Key :PDBQQCWWJXDNJO-UHFFFAOYSA-N
M.W : 176.55 Pubchem ID :3735177
Synonyms :

Calculated chemistry of [ 127675-46-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.76
TPSA : 17.07 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 2.21
Log Po/w (WLOGP) : 3.27
Log Po/w (MLOGP) : 2.9
Log Po/w (SILICOS-IT) : 3.47
Consensus Log Po/w : 2.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.66
Solubility : 0.382 mg/ml ; 0.00217 mol/l
Class : Soluble
Log S (Ali) : -2.2
Solubility : 1.11 mg/ml ; 0.00627 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.52
Solubility : 0.0536 mg/ml ; 0.000303 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 127675-46-1 ]

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 [ 127675-46-1 ]

* 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 [ 127675-46-1 ]

[ 127675-46-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 127675-46-1 ]
  • 7-chloro-6-fluorobenzo[b]thiophene-2-carboxylic acid [ No CAS ]
  • 2
  • [ 127675-46-1 ]
  • [ 2365-48-2 ]
  • methyl 7-chloro-6-fluorobenzo[b]thiophene-2-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
58% With potassium carbonate; In N,N-dimethyl-formamide; at 0 - 20℃; for 4.0h; To a solution of <strong>[127675-46-1]3-chloro-2,4-difluorobenzaldehyde</strong> (2.0 g, 11 mmol) and potassium carbonate (2.4 g, 17 mmol) in N,N-dimethylformamide (20 mL) at 0 C was added dropwise methyl 2-mercaptoacetate (1.4 g, 14 mmol). The mixture was stirred at room temperature for 4 hours, then diluted with water (30 mL) and extracted with ethyl acetate (2 x 50 mL). The organic layer was concentrated in vacuo, and the residue was purified by silica gel chromatography [petroleum ether: ethyl acetate = 20: 1] to give compound B-194 (1.6 g, 58% yield) as a yellow solid. LCMS (B): tR=0.912 min., (ES+) m/z (M+H)+ =245.0.
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Technical Information

? Acyl Group Substitution ? Alkyl Halide Occurrence ? Arndt-Eistert Homologation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bouveault-Blanc Reduction ? Bucherer-Bergs Reaction ? Catalytic Hydrogenation ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Ester Cleavage ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hunsdiecker-Borodin Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Julia-Kocienski Olefination ? Kinetics of Alkyl Halides ? Knoevenagel Condensation ? Kumada Cross-Coupling Reaction ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mukaiyama Aldol Reaction ? Nomenclature of Ethers ? Nozaki-Hiyama-Kishi Reaction ? Nucleophilicity of Sulfur Compounds ? Oxidation States of Sulfur Compounds ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Preparation of Carboxylic Acids ? Preparation of Ethers ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Carboxylic Acids ? Reactions of Ethers ? Reactions with Organometallic Reagents ? Reformatsky Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Stetter Reaction ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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