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[ CAS No. 26391-06-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 26391-06-0
Chemical Structure| 26391-06-0
Structure of 26391-06-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 26391-06-0 ]

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Product Citations

Product Details of [ 26391-06-0 ]

CAS No. :26391-06-0 MDL No. :MFCD01332383
Formula : C7H12N2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :RYSHIRFTLKZVIH-UHFFFAOYSA-N
M.W : 140.18 Pubchem ID :3854515
Synonyms :

Calculated chemistry of [ 26391-06-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.61
TPSA : 44.1 ?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) : -6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.49
Log Po/w (XLOGP3) : 0.34
Log Po/w (WLOGP) : 0.77
Log Po/w (MLOGP) : 0.23
Log Po/w (SILICOS-IT) : 0.34
Consensus Log Po/w : 0.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.66
Solubility : 30.7 mg/ml ; 0.219 mol/l
Class : Very soluble
Log S (Ali) : -0.83
Solubility : 20.7 mg/ml ; 0.148 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.21
Solubility : 8.58 mg/ml ; 0.0612 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.36

Safety of [ 26391-06-0 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H317-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 26391-06-0 ]

* 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 [ 26391-06-0 ]

[ 26391-06-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 178686-24-3 ]
  • [ 26391-06-0 ]
  • (Z)-N,N-diethyl-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)acrylamide [ No CAS ]
  • [ 857629-79-9 ]
YieldReaction ConditionsOperation in experiment
With piperidine; acetic acid; In toluene; at 100 - 115℃; for 15.0h;Heating / reflux; Charge <strong>[178686-24-3]3-ethoxy-4-hydroxy-5-nitrobenzaldehyde</strong> 20g (0. 0947mole) of the formula 2 where R= ethyl and N, N-diethylamino cyanoacetamide of the formula (3) 14. 6g, (0.1042), acetic acid 3.13g and piperidine 4.45g along with toluene 200ml and heated to reflux temperature of about 100-115 C with continuous removal of water azeotrophically 15 hours. After the reaction is over the reaction mixture is concentrated to a volume of 20-30ml quenched in to dilute hydrochloric acid and chilled water 200ml and stirred for 60 minutes. The precipitated solid was filtered and dried to get 30g (95%), the HPLC purity is 94% (including isomer) of N, N-DIETHYL - 2-CYANO-3- (-3-ETHOXY-4-HYDROXY-5 NITROPHENYL) ACRYLAMIDE. The product is used as such directly to the. next stage. MR = 110.1- 117. 2 C.
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Technical Information

? Acyl Group Substitution ? Alkyl Halide Occurrence ? Appel Reaction ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Blaise Reaction ? Bucherer-Bergs Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Catalytic Hydrogenation ? Chan-Lam Coupling Reaction ? Chugaev Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Fischer Indole Synthesis ? General Reactivity ? Grignard Reaction ? Halogenation ? Heat of Combustion ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Jones Oxidation ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? Mannich Reaction ? Martin's Sulfurane Dehydrating Reagent ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mitsunobu Reaction ? Moffatt Oxidation ? Oxidation of Alcohols by DMSO ? Oxidation States of Sulfur Compounds ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Alcohols ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Prins Reaction ? Reactions of Alcohols ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Dihalides ? Reactions with Organometallic Reagents ? Reformatsky Reaction ? Ritter Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Sharpless Olefin Synthesis ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Specialized Acylation Reagents-Vilsmeier Reagent ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Swern Oxidation ? Tebbe Olefination ? Thorpe-Ziegler Reaction ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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