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[ CAS No. 874-42-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 874-42-0
Chemical Structure| 874-42-0
Structure of 874-42-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 874-42-0 ]

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Product Citations

Product Details of [ 874-42-0 ]

CAS No. :874-42-0 MDL No. :MFCD00003305
Formula : C7H4Cl2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :YSFBEAASFUWWHU-UHFFFAOYSA-N
M.W : 175.01 Pubchem ID :13404
Synonyms :

Calculated chemistry of [ 874-42-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.85
TPSA : 17.07 ?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) : -5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : 2.96
Log Po/w (WLOGP) : 2.81
Log Po/w (MLOGP) : 2.63
Log Po/w (SILICOS-IT) : 3.26
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) : -3.17
Solubility : 0.119 mg/ml ; 0.000679 mol/l
Class : Soluble
Log S (Ali) : -2.98
Solubility : 0.183 mg/ml ; 0.00104 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.57
Solubility : 0.0467 mg/ml ; 0.000267 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.14

Safety of [ 874-42-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P273-P260-P264-P280-P312-P391-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405 UN#:1759
Hazard Statements:H303-H314-H411 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 874-42-0 ]

* 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 [ 874-42-0 ]

[ 874-42-0 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 2346-00-1 ]
  • [ 874-42-0 ]
  • 2-(2,4-dichlorostyryl)-4,5-dihydrothiazole [ No CAS ]
  • 2
  • [ 70298-89-4 ]
  • [ 874-42-0 ]
  • [ 125867-28-9 ]
  • 3
  • [ 874-42-0 ]
  • [ 22916-47-8 ]
  • 4
  • [ 15469-97-3 ]
  • [ 874-42-0 ]
  • C29H22Cl2N2O [ No CAS ]
  • 5
  • [ 874-42-0 ]
  • [ 105-45-3 ]
  • [ 4922-98-9 ]
  • [ 512838-68-5 ]
  • 6
  • [ 538-28-3 ]
  • [ 874-42-0 ]
  • [ 105-56-6 ]
  • [ 1362426-25-2 ]
  • 7
  • [ 874-42-0 ]
  • [ 1668-54-8 ]
  • [ 1465740-04-8 ]
  • 8
  • [ 845267-78-9 ]
  • [ 3325-11-9 ]
  • [ 874-42-0 ]
  • tert-butyl 11-(2,4-dichlorophenyl)-10-oxo-7,8,10,11-tetrahydro-1H-[1,2,3]triazolo[4′,5′:3,4]benzo[1,2-b][1,6]naphthyridine-9(6H)-carboxylate [ No CAS ]
  • 9
  • [ 6761-52-0 ]
  • [ 874-42-0 ]
  • C12H9Cl2N5O [ No CAS ]
YieldReaction ConditionsOperation in experiment
In ethanol;Microwave irradiation; General procedure: Asolution of aromatic/substituted aldehydes (0.008 mole, 0.9gm) in 25ml ethanolwas added to a solution of compound 2(0.003 mol, 0.5gm) in 10 ml ethanol and wasirradiated in a microwave oven for 8-10 min (350 W). The resultanthydrazone was precipitated by addition of water (30 ml). The product wasfiltered and purified using ethanol.
  • 10
  • [ 1986-47-6 ]
  • [ 874-42-0 ]
  • (1S*,2R*)-N-(2,4-dichlorobenzyl)-2-phenylcyclopropan-1-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
48% General procedure: Trans-2-phenylcyclopropylamine hydrochloride (1.0 eq.), acetic acid (1.0eq.) and the appropriate aldehyde (0.9 eq.) were dissolved in around bottom flask in 10 mL dry DCE. The reaction mixture was stirred gently at room temperature for 2 h before sodium triacetoxyborohydride (3.0 eq.) was added in small portions to the reaction vessel. The reaction was monitored by TLC and quenched using 10 mL of an aqueous (5%) NaHCO3 solution. The organic layer was separated and the aqueous layer extracted three times with10 mL of DCE. All organic layers were combined, dried over anhydrous Na2SO4, concentrated in vacuo and purified using flash chromatography (silica gel; cyclohexane/ethyl acetate) to give the desired compound.
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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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; ;