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[ CAS No. 21667-62-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 21667-62-9
Chemical Structure| 21667-62-9
Structure of 21667-62-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 21667-62-9 ]

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Product Details of [ 21667-62-9 ]

CAS No. :21667-62-9 MDL No. :MFCD00067891
Formula : C9H6ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :IUDFNNHFARLIPF-UHFFFAOYSA-N
M.W : 179.60 Pubchem ID :140855
Synonyms :

Calculated chemistry of [ 21667-62-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.2
TPSA : 40.86 ?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) : -5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.43
Log Po/w (XLOGP3) : 2.4
Log Po/w (WLOGP) : 2.44
Log Po/w (MLOGP) : 1.66
Log Po/w (SILICOS-IT) : 2.65
Consensus Log Po/w : 2.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.7
Solubility : 0.355 mg/ml ; 0.00198 mol/l
Class : Soluble
Log S (Ali) : -2.9
Solubility : 0.226 mg/ml ; 0.00126 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.45
Solubility : 0.0636 mg/ml ; 0.000354 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.27

Safety of [ 21667-62-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H312-H319-H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 21667-62-9 ]

* 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 [ 21667-62-9 ]

[ 21667-62-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 2905-65-9 ]
  • [ 75-05-8 ]
  • [ 21667-62-9 ]
YieldReaction ConditionsOperation in experiment
43% NaH (0.56 g, 23.44 mmol) was added to a stirred solution of methyl 3- chlorobenzoate (2.0 g, 11.72 mmol) in THF (40 mL) at 0C, and the reaction mixture was heated to 80C. Then MeCN (1.44 g, 35.16 mmol) was added dropwise and the reaction mixture was heated at 80C for 30 min. After completion, THF was removed in vacuo, and the residue was diluted with H2O (100 mL), acidified to pH ~2 with 1N HCl and extracted with EtOAc (3 x 100 mL). Combined organic layers were washed with H2O (50 mL), brine (50 mL), dried over anhydrous Na2SO4, filtered and concentrated in vacuo to afford 0.9 g of 3-(3-chlorophenyl)-3- oxopropanenitrile as an off-white solid in 43% yield. 0.45 g of the solid was dissolved in 3 mL of MeOH and methyl hydrazine (0.35g, 7.52 mmol) was added. The resulting mixture was heated at 120C for 1 h under microwave. Then MeOH was removed under reduced pressure, and the crude compound was purified by reverse phase column chromatography to afford Int-31 (0.24 g, 46%) as an off-white solid.
  • 2
  • [ 21667-62-9 ]
  • [ 33906-30-8 ]
  • 2-(3-chlorophenyl)pyrazolo[1,5-a]quinazolin-5(4H)-one [ No CAS ]
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Technical Information

? Alkyl Halide Occurrence ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blaise Reaction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Catalytic Hydrogenation ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? 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 ? Ritter Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Tebbe Olefination ? Thorpe-Ziegler Reaction ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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