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[ CAS No. 6628-86-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6628-86-0
Chemical Structure| 6628-86-0
Structure of 6628-86-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6628-86-0 ]

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Product Citations

Product Details of [ 6628-86-0 ]

CAS No. :6628-86-0 MDL No. :MFCD00007289
Formula : C7H4ClNO3 Boiling Point : -
Linear Structure Formula :C6H3(Cl)(NO2)CHO InChI Key :SWGPIDCNYAYXMJ-UHFFFAOYSA-N
M.W : 185.57 Pubchem ID :81123
Synonyms :

Calculated chemistry of [ 6628-86-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.66
TPSA : 62.89 ?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) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.02
Log Po/w (XLOGP3) : 1.9
Log Po/w (WLOGP) : 2.06
Log Po/w (MLOGP) : 0.86
Log Po/w (SILICOS-IT) : 0.48
Consensus Log Po/w : 1.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.43
Solubility : 0.697 mg/ml ; 0.00375 mol/l
Class : Soluble
Log S (Ali) : -2.84
Solubility : 0.266 mg/ml ; 0.00143 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.34
Solubility : 0.84 mg/ml ; 0.00453 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.62

Safety of [ 6628-86-0 ]

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

Application In Synthesis of [ 6628-86-0 ]

* 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 [ 6628-86-0 ]

[ 6628-86-0 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 288-16-4 ]
  • [ 6628-86-0 ]
  • [ 39254-70-1 ]
  • 2
  • [ 6628-86-0 ]
  • [ 4596-92-3 ]
YieldReaction ConditionsOperation in experiment
70% With vasicine; In ethylene glycol; at 80℃; for 48.0h; General procedure: The mixture of nitrocompound (0.5 mmol) and vasicine (0.5 mmol) in ethylene glycol (2 mL) was stirred at 80C for 24-48 h. Time was not optimized separately for all substrates. After completion of reaction as monitored by TLC, the reaction mixture was cooled to ambient temperature and extracted with ethyl acetate. The ethyl acetate layer was dried under reduced pressure using rotatory evaporator. The crude was chromatographed over silica gel to afford the desired product.
  • 3
  • [ 6628-86-0 ]
  • [ 14205-39-1 ]
  • [ 50607-30-2 ]
  • 3-carbomethoxy-2-methyl-5-oxo-4-(2-nitro-5-chlorophenyl)-1,4,5,6,7,8-hexahydro-pyrido<4,3-b>pyridine [ No CAS ]
  • 4
  • [ 6628-86-0 ]
  • [ 2605-68-7 ]
  • [ 307335-62-2 ]
  • 5
  • [ 5781-53-3 ]
  • [ 6628-86-0 ]
  • [ 53308-95-5 ]
  • 2-(7-chloro-2,3-dioxo-1,2,3,5-tetrahydro-benzo[<i>e</i>][1,4]diazepin-4-yl)-pentanoic acid amide [ No CAS ]
  • 6
  • [ 6628-86-0 ]
  • [ 19063-55-9 ]
  • 7
  • [ 6628-86-0 ]
  • [ 27328-68-3 ]
  • 8
  • [ 1001-26-9 ]
  • [ 6628-86-0 ]
  • [ 375854-57-2 ]
  • 9
  • [ 6628-86-0 ]
  • [ 129799-08-2 ]
  • [ 1262131-40-7 ]
YieldReaction ConditionsOperation in experiment
Preparation of 1-tert-butyl 3-methyl 4-(5-chloro-2-nitrobenzyl)piperazine-1,3-dicarboxylate (52)1.5 g (8.2 mmol) of the aldehyde 51 and 2.0 g (8.2 mmol) of the amine 5 are initially introduced in a mixture of 50 ml of dichloroethane and 50 ml of THF. 0.940 ml of glacial acetic acid are then added, and the mixture is stirred at RT for about 3 h. 5.5 g (24.6 mmol) of NaB(OAc)3 and a further 0.940 ml of acetic acid are subsequently added, and the mixture is stirred overnight at room temperature. The batch is stirred with saturated NaHCO3 solution, diluted with dichloromethane and extracted by shaking. The organic phase is again washed by shaking with water, the aqueous phase is again extracted by shaking with DCM. The combined organic phases are dried over Na2SO4, filtered off with suction and evaporated to dryness in vacuo. The 3.5 g of crude product obtained are dissolved in THF, adsorbed onto Isolute and separated on silica gel 60 (Flashmaster). The relevant fractions are combined and evaporated to dryness in a rotary evaporator, thus giving the desired product 52 (1.6 g, 21% yield) in a purity of 45% (mass: [M+]=414; HPLC method D, RT=3.86 min) as yellow oil, which is reacted further without further purification.
  • 10
  • [ 6628-86-0 ]
  • [ 56904-86-0 ]
  • [ 1075-35-0 ]
YieldReaction ConditionsOperation in experiment
47% With triphenylphosphine; In diphenylether; at 260℃; for 1h; General procedure: In a 50 ml round bottom flask containing magnetic stir bar was charged with o-nitro benzaldehydes (2 mmol), phosphorane (2.2 mmol), triphenyl phosphine (4.6 mmol) and diphenyl ether (10 mL) and heated at 260 oC for 1 h. The reaction mass was then cooled to room temperature and poured on silica column. Products were isolated by eluting with petrolium ether to 3:1 pet ether: ethyl acetate.
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Technical Information

? Alkyl Halide Occurrence ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons 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 ? Nozaki-Hiyama-Kishi Reaction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reformatsky Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? 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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