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[ CAS No. 31680-08-7 ] {[proInfo.proName]}

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Chemical Structure| 31680-08-7
Chemical Structure| 31680-08-7
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Quality Control of [ 31680-08-7 ]

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Product Details of [ 31680-08-7 ]

CAS No. :31680-08-7 MDL No. :MFCD00126498
Formula : C8H7NO4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :YTCRQCGRYCKYNO-UHFFFAOYSA-N
M.W : 181.15 Pubchem ID :700608
Synonyms :

Calculated chemistry of [ 31680-08-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.14
TPSA : 72.12 ?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) : -6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.01
Log Po/w (XLOGP3) : 1.26
Log Po/w (WLOGP) : 1.42
Log Po/w (MLOGP) : 0.03
Log Po/w (SILICOS-IT) : -0.17
Consensus Log Po/w : 0.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.9
Solubility : 2.28 mg/ml ; 0.0126 mol/l
Class : Very soluble
Log S (Ali) : -2.37
Solubility : 0.767 mg/ml ; 0.00423 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.85
Solubility : 2.54 mg/ml ; 0.014 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 31680-08-7 ]

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

Application In Synthesis of [ 31680-08-7 ]

* 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 [ 31680-08-7 ]

[ 31680-08-7 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 123-11-5 ]
  • [ 31680-08-7 ]
YieldReaction ConditionsOperation in experiment
93% With sodium nitrate; In neat (no solvent); at 20℃; for 0.1h;Green chemistry; General procedure: A mixture of aromatic compound (1 mmol), sodium nitrate(1 mmol) and SO3H-functionalized magnetic core/shell nanocatalyst (0.1 mmol) was pulverized in a mortar at room temperature for an appropriate time. The reaction was monitored by thin-layer chromatography (TLC). After completion of the reaction, CH2Cl2 (5.0 mL) was then added to the mixture and filtered. Evaporation of the solvent followed by recrystallization or column chromatography on silicagel of the crude product gave the corresponding nitratedcompounds in good to excellent yields. The nanocatalyst was simply separated from the reaction mixture by using anexternal magnet, washed with methanol/diluted HCl solutionand then dried in an oven at 60 C. Before reusing the recycled catalyst, it was weighted in any cycle, and after that, it was reused in subsequent runs. Furthermore, fresh catalyst was added to reciprocate decreased mass loss, if it was considerable.
87% With sulfuric acid; nitric acid; at 0 - 20℃; for 1h; General procedure: Nitration reactions were performed according to the methodology described by Chorev et al. with minor modifications.1 A mixture of 5 mL concentrated sulfuric acid and 10 mmol of the corresponding benzaldehyde was cooled to 0 C under vigorous stirring. Then, 1.2 equiv. of nitric acid, previously dissolved in 1 mL concentrated sulfuric acid, was slowly added. After addition is completed, the reaction mixture was then warmed to room temperature and stirred for 1 additional hour. The crude was then poured into crushed ice, the solid product was recovered by filtration, washed with cold water and recrystallized from ethanol.
82.7% With ammonium nitrate; trifluoroacetic anhydride; at 0 - 20℃; for 7.25h; 4-Methoxy-benzaldehyde (1 g, 7.34 mmol) was added to a mixture of ammonium nitrate (0.58 g, 7.34 mmol) and trifluoroacetic anhydride (3.56 mL, 25.69 mmol), which was cooled to 0 C. The reaction mixture was stirred at 0 C for 15 min and then allowed to stir at room temperature for about 7 h. Ice was added and stirred for 30 min. The solid obtained was filtered, washed with cold water (3 x 5 mL) and dried. Yield: 1 .100 (82.70 %); 1 H NMR (DMSO-d6, 300 MHz): 5 9.93 (s, 1 H), 8.40 (d, 1 H), 8.17 (dd, 1 H), 7.55 (d, 1 H), 4.02 (s, 3H).
82% With nitric acid; at 20℃; for 8h; General procedure: 4-Methoxybenzaldehyde (6) (5.0 g, 36 mmol) was slowly added to nitric acid (70 %, 30 mL) at room temperature and the mixture was stirred at room temperature for a further 8 h. The reaction mixture was poured into ice water (400 mL). The resultant solid was collected by filtration, washed with cold water, and washed with aq NaOH to remove the acid formed from the reaction mixture and finally purified by column chromatography using ethylacetate/hexane to afford the product as light yellow solid (5.4 g, 82%): Rf = 0.4(EtOAc:Hex-50:50); 1H NMR (300 MHz, CDCl3): = 9.91 (s, 1H), 8.28 (d, J = 2.2 Hz, 1H), 8.04 (dd, J = 2.2, 9.0 Hz, 1H), 7.23 (d, J = 9.0, 1H), 4.07 ppm (s, 3H); MS (ESI) m/z: 328 [M+H]+.

  • 2
  • [ 141-82-2 ]
  • [ 31680-08-7 ]
  • [ 58435-22-6 ]
YieldReaction ConditionsOperation in experiment
86% With piperidine; pyridine; In ethanol; for 18h;Reflux; General procedure: A stirred suspension of the appropriate benzaldehyde (10mmol), malonic acid (1.15g, 11mmol), pyridine (0.4mL) and piperidine (1.2mL, 12mmol, 1.2 equiv.) in EtOH (30mL) was heated to reflux for 18h. The solvent was removed under reduced pressure, the residue diluted with water (10mL) and acidified with hydrochloric acid in water (1N solution). The yellow precipitate obtained was filtered, washed with cold water, and dried to furnish the desired product as a solid used without further purification for the next reaction.5.1.2.1 (E)-3-(4-Methoxy-3-nitrophenyl)acrylic acid (21g) Following general procedure A, starting from <strong>[31680-08-7]4-methoxy-3-nitrobenzaldehyde</strong>, compound 21g was obtained as a yellow solid. Yield: 86%, mp: 234-236C. 1H NMR (DMSO-d6) δ: 3.96 (s, 3H), 6.56 (d, J=16.0, 1H), 7.37 (d, J=8.8Hz, 1H), 7.55 (d, J=16.0, 1H), 7.98 (dd, J=8.8 and 2.0Hz, 1H), 8.23 (d, J=2.0Hz, 1H), 12.6 (bs, 1H). MS (ESI): [M+1]+=224.3
86% With piperidine; pyridine; In ethanol; for 18h;Reflux; General procedure: A stirred suspension of the appropriate benzaldehyde (10mmol), malonic acid (1.15g, 11mmol), pyridine (0.4mL) and piperidine (1.2mL, 12mmol, 1.2 equiv.) in EtOH (30mL) was heated to reflux for 18h. The solvent was removed under reduced pressure, the residue diluted with water (10mL) and acidified with hydrochloric acid in water (1N solution). The yellow precipitate obtained was filtered, washed with cold water, and dried to furnish the desired product as a solid used without further purification for the next reaction.5.1.2.1 (E)-3-(4-Methoxy-3-nitrophenyl)acrylic acid (21g) Following general procedure A, starting from <strong>[31680-08-7]4-methoxy-3-nitrobenzaldehyde</strong>, compound 21g was obtained as a yellow solid. Yield: 86%, mp: 234-236C. 1H NMR (DMSO-d6) δ: 3.96 (s, 3H), 6.56 (d, J=16.0, 1H), 7.37 (d, J=8.8Hz, 1H), 7.55 (d, J=16.0, 1H), 7.98 (dd, J=8.8 and 2.0Hz, 1H), 8.23 (d, J=2.0Hz, 1H), 12.6 (bs, 1H). MS (ESI): [M+1]+=224.3
  • 3
  • [ 31680-08-7 ]
  • [ 41870-24-0 ]
  • 4
  • [ 1738-16-5 ]
  • [ 31680-08-7 ]
  • 4-(4-methoxy-3-nitrocinnamoyl)tropolone [ No CAS ]
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Technical Information

? Acidity of Phenols ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Chan-Lam Coupling Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Electrophilic Substitution of the Phenol Aromatic Ring ? Etherification Reaction of Phenolic Hydroxyl Group ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? Grignard Reaction ? Halogenation of Phenols ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Julia-Kocienski Olefination ? Knoevenagel Condensation ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mukaiyama Aldol Reaction ? Nomenclature of Ethers ? Nozaki-Hiyama-Kishi Reaction ? Oxidation of Phenols ? Passerini Reaction ? Paternò-Büchi Reaction ? Pechmann Coumarin Synthesis ? Petasis Reaction ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Preparation of Ethers ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Ethers ? Reformatsky Reaction ? Reimer-Tiemann Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Stetter Reaction ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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; ;