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[ CAS No. 1076-38-6 ] {[proInfo.proName]}

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Chemical Structure| 1076-38-6
Chemical Structure| 1076-38-6
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Quality Control of [ 1076-38-6 ]

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Product Details of [ 1076-38-6 ]

CAS No. :1076-38-6 MDL No. :MFCD00006856
Formula : C9H6O3 Boiling Point : -
Linear Structure Formula :- InChI Key :VXIXUWQIVKSKSA-UHFFFAOYSA-N
M.W : 162.14 Pubchem ID :54682930
Synonyms :
Benzotetronic Acid;NSC 11889;4-Coumarinol

Calculated chemistry of [ 1076-38-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.51
TPSA : 50.44 Ų

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) : -6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.36
Log Po/w (XLOGP3) : 1.27
Log Po/w (WLOGP) : 1.5
Log Po/w (MLOGP) : 1.04
Log Po/w (SILICOS-IT) : 1.97
Consensus Log Po/w : 1.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.26
Solubility : 0.887 mg/ml ; 0.00547 mol/l
Class : Soluble
Log S (Ali) : -1.93
Solubility : 1.91 mg/ml ; 0.0118 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.03
Solubility : 0.153 mg/ml ; 0.000942 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.63

Safety of [ 1076-38-6 ]

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

Application In Synthesis of [ 1076-38-6 ]

* 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 [ 1076-38-6 ]

[ 1076-38-6 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 1123-93-9 ]
  • [ 50-00-0 ]
  • [ 1076-38-6 ]
  • [ 7759-57-1 ]
  • 2
  • [ 1076-38-6 ]
  • [ 28785-06-0 ]
  • [ 109-77-3 ]
  • C22H18N2O3 [ No CAS ]
  • 3
  • [ 1076-38-6 ]
  • [ 42906-19-4 ]
  • 3,3'-(4-di-p-tolyl-aminobenzylidene)bis-(4-hydroxycoumarin) [ No CAS ]
YieldReaction ConditionsOperation in experiment
With piperidine; In ethanol; at 20℃; for 4h; General procedure: DBH was synthesized according to a previous report [14]. Amixture of 4-(di-p-tolyl-amino)-benzaldehyde (10 mmol) and 4-hydroxycoumarin (20 mmol) was dissolved in 100 mL of EtOH. Afew drops of piperidine were added, and the mixture was stirredfor 4 h at room temperature. After reaction completion as determinedby TLC, water was added until precipitation occurred. Afterfiltering the precipitates, they were sequentially washed with icecooledwater and ethanol and then dried under a vacuum. 3,3'-(4-Di-p-tolyl-amino-benzylidene)-bis-(4-hydroxycoumarin) (DBH): m.p. 213-214 °C. IR(KBr pellet cm-1): 3440, 2350, 1653, 1604, 1560, 1344, 1095, 761 cm-1. 1H NMR (CDCl3, delta, ppm): 11.584(s, 1H), 11.301(s, 1H), 8.014-8.085(m, 2H), 7.616-7.658(m, 2H), 7.411-7.431(d, 4H), 6.992-7.076(m, 12H), 6.067(s, 1H), 2.315(s, 6H). HRMS (ESI+): m/z: calcd for C39H29NO6: 630.1887 [M + Na+]; found: 630.1879.
  • 4
  • [ 1076-38-6 ]
  • [ 5779-93-1 ]
  • [ 135-19-3 ]
  • 7-(2,3-dimethylphenyl)-6H,7H-naphtho[1,2:5,6]pyrano[3,2-c]chromen-6-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
84% With potassium 2-oxoimidazolidine-1,3-diide; In water; at 20℃; for 2h;Green chemistry; General procedure: A mixture containing aldehyde (1 mmol), beta-naphthol (1 mmol; 1.44 g), 4-hydroxycoumarin (1 mmol; 1.62 g), 1mmol% of POImD and 10mL H2O were stirred at room temperature for the required reaction times. The progress of the reaction was monitored by TLC (EtOAc: petroleum ether 1:4). Having completed the reaction, we extracted the product with CHCl3/H2O. After separation of phases and evaporation of the organic phase and recrystallizationof the residue, the pure product was obtained. The aqueous phase was concentrated under reduced pressure to recover the catalyst for subsequent use.
  • 5
  • [ 1076-38-6 ]
  • [ 42906-19-4 ]
  • [ 109-77-3 ]
  • 2-amino-4-[4-(di-p-tolyl-amino)-phenyl]-3-cyano-5-oxo-4H,5H-pyrano[3,2-c]chromene [ No CAS ]
YieldReaction ConditionsOperation in experiment
With dmap; In ethanol; for 5h;Reflux; General procedure: Compounds 1?3 were synthesized according to a reported procedure [11]. A mixture of 1,1-dimethyl-3,5-cyclohexanedione (3,5-cyclohexanedione, 4-hydroxycoumarin) (10 mmol), 4-(di-p-tolyl-amino)-benzaldehyde (10 mmol), malononitrile (10 mmol) and 4-(dimethylamino)pyridine (DMAP) (1 mmol) in ethanol (100 mL) was refluxed for 5 h and then cooled to room temperature. The precipitates were filtered and sequentially washed with ice-cooled water and ethanol and then dried under a vacuum.
  • 6
  • [ 1076-38-6 ]
  • [ 363-52-0 ]
  • 10-fluoro-8,9-dihydroxy-6H-benzofuro[3,2-c]chromen-6-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
72% With laccase; In aq. phosphate buffer; at 20℃; for 24h;pH 7.15;Enzymatic reaction; General procedure: The laccase (Suberase®, 2.0mL) was added to a mixture of the catechol (2.0mmol), coumarin (2.0mmol) and phosphate buffer (20.0mL, 0.10M, pH 7.15) in a 250mL round bottom flask stirred under air at rt. More laccase (2.0mL) was added after 2, 18 and 20h. The mixture was vigorously stirred under air until the substrates were consumed as judged by TLC. The mixture was extracted with EtOAc and washed two times with water (20.0mL). The organic phases were then combined and the solvent evaporated. The residue, a powder, was purified by washing with EtOAc or by flash chromatography or recrystallization. The recrystallization was accomplished from a combination of MeOH and EtOAc. Products were characterized by 1H NMR, 13C NMR, and MS.
  • 7
  • [ 1076-38-6 ]
  • [ 5779-93-1 ]
  • 3,3′-((2′′,3′′-dimethylphenyl)methylene)bis(4-hydroxy-2H-chromen-2-one) [ No CAS ]
YieldReaction ConditionsOperation in experiment
73% With tetraethylammonium bromide; In water; for 2h;Reflux; General procedure: 6-Fluoro-4-hydroxy /6-chloro-4-hydroxy /4-hydroxy coumarin(1 mmol), and a variety of aromatic aldehydes (0.5 mmol), as well as 10 mol% of tetraethylammonium bromide (TEAB) were dissolved indistilled water (15 mL) in a 100 mL round-bottommed flask. The reactionmixture was refluxed for 2 h. Periodic TLC was taken to check theprogress of reaction. Resulting precipitates were filtered, and washedwith distilled water. This afforded products 1-44 in high yields.
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Technical Information

• Acyl Group Substitution • Appel Reaction • Baeyer-Villiger Oxidation • Barbier Coupling Reaction • Baylis-Hillman Reaction • Bouveault-Blanc Reduction • Bucherer-Bergs Reaction • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Catalytic Hydrogenation • Chugaev Reaction • Clemmensen Reduction • Complex Metal Hydride Reductions • Corey-Bakshi-Shibata (CBS) Reduction • Corey-Chaykovsky Reaction • Corey-Kim Oxidation • Dess-Martin Oxidation • Ester Cleavage • 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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