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[ CAS No. 3891-07-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3891-07-4
Chemical Structure| 3891-07-4
Structure of 3891-07-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3891-07-4 ]

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Product Citations

Product Details of [ 3891-07-4 ]

CAS No. :3891-07-4 MDL No. :MFCD00005903
Formula : C10H9NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :MWFLUYFYHANMCM-UHFFFAOYSA-N
M.W : 191.18 Pubchem ID :77499
Synonyms :

Calculated chemistry of [ 3891-07-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.69
TPSA : 57.61 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.41
Log Po/w (XLOGP3) : 0.8
Log Po/w (WLOGP) : -0.11
Log Po/w (MLOGP) : 1.02
Log Po/w (SILICOS-IT) : 1.1
Consensus Log Po/w : 0.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.71
Solubility : 3.69 mg/ml ; 0.0193 mol/l
Class : Very soluble
Log S (Ali) : -1.59
Solubility : 4.9 mg/ml ; 0.0256 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.3
Solubility : 0.958 mg/ml ; 0.00501 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.35

Safety of [ 3891-07-4 ]

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 [ 3891-07-4 ]

* 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 [ 3891-07-4 ]

[ 3891-07-4 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 3891-07-4 ]
  • [ 112108-73-3 ]
  • [ 862874-00-8 ]
YieldReaction ConditionsOperation in experiment
24% With caesium carbonate; In DMF (N,N-dimethyl-formamide); at 80℃; for 5.5h; 8 g (42.2 mmol) 2-chloro-4-fluoro-5-nitro toluene 31 are dissolved in DMF, treated with 8.07 g (42.2 mmol) N- (2-hydroxyethyl) phthalimide and 27.5 g (84.4 mmol) cesium carbonate and stirred for 5.5 h at 80 C. Then, the reaction mixture was cooled to room temperature. After customary workup, 3.65 g (24 %) of the substitution product is obtained as a pale yellow solid.
24% With caesium carbonate; In DMF (N,N-dimethyl-formamide); at 50℃; for 5.5h; 8 g (42.2 mmol) 2-Chloro-4-fluoro-5-nitrotoluene are dissolved in DMF, treated with 8.07 g (42.2 mmol) N- (2-Hydroxyethyl) phthalimide and 27.5 g (84.4 mmol) cesium carbonate and stirred at 80 C for 5.5 h. The reaction mixture is cooled to room temperature, filtered by suction and washed with DMF. The filtrate is evaporated to dryness. The residue is taken up in ethyl acetate, washed 3x with water and 1x with brine, dried over Na2SO4, filtered and evaporated. The residue is digested with diethylether/MTB-ether (1: 1), filtered by suction, washed with ethyl acetate/MTB-ether (1: 1) and dried in vacuo. Yield : 3.65 g (24 %), pale yellow solid
  • 2
  • [ 3891-07-4 ]
  • [ 3010-81-9 ]
  • [ 1093253-91-8 ]
  • 3
  • [ 3891-07-4 ]
  • [ 1123-63-3 ]
  • [ 1245921-20-3 ]
  • 4
  • [ 207981-46-2 ]
  • [ 3891-07-4 ]
  • [ 1161741-91-8 ]
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Technical Information

? Acyl Group Substitution ? Appel Reaction ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bucherer-Bergs Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? 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 ? Grignard Reaction ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Jones Oxidation ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? Martin's Sulfurane Dehydrating Reagent ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mitsunobu Reaction ? Moffatt Oxidation ? Oxidation of Alcohols by DMSO ? 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 Amines ? 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 ? Stobbe Condensation ? Swern Oxidation ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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