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[ CAS No. 698-63-5 ] {[proInfo.proName]}

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Chemical Structure| 698-63-5
Chemical Structure| 698-63-5
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Product Citations

Product Citations

du Preez, Charne ; Legoabe, Lesetja J. ; Jordaan, Audrey , et al. DOI: PubMed ID:

Abstract: Curcumin is a natural product that has been reported to exhibit myriad pharmacol. properties, one of which is antitubercular activity. It demonstrates antitubercular activity by directly inhibiting Mycobacterium tuberculosis (M.tb) and also enhances immune responses that ultimately lead to the elimination of M.tb by macrophages. This natural product is, however, unstable, and several analogs, noticeably monocarbonyl analogs, have been synthesized to overcome this challenge. Curcumin and its monocarbonyl analogs reported so far exhibit moderate antitubercular activity in the range of 7 to 16 μM. Herein, we report a straightforward synthesis of novel monocarbonyl curcumin analogs, their antitubercular activity, and the structure-activity relationship. The hit compound from this study, 3a, exhibits potent MIC90 values in the range of 0.2 to 0.9 μM in both ADC and CAS media.

Keywords: analogues ; aryl nitro ; curcumin ; synthesis ; tuberculosis

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Product Details of [ 698-63-5 ]

CAS No. :698-63-5 MDL No. :MFCD00003230
Formula : C5H3NO4 Boiling Point : -
Linear Structure Formula :CHO(C4H2O)NO2 InChI Key :SXINBFXPADXIEY-UHFFFAOYSA-N
M.W : 141.08 Pubchem ID :12774
Synonyms :
Chemical Name :5-Nitrofuran-2-carbaldehyde

Calculated chemistry of [ 698-63-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 32.92
TPSA : 76.03 ?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) : -6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.52
Log Po/w (XLOGP3) : 1.01
Log Po/w (WLOGP) : 1.0
Log Po/w (MLOGP) : -0.84
Log Po/w (SILICOS-IT) : -0.68
Consensus Log Po/w : 0.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.59
Solubility : 3.63 mg/ml ; 0.0258 mol/l
Class : Very soluble
Log S (Ali) : -2.2
Solubility : 0.899 mg/ml ; 0.00637 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.92
Solubility : 17.2 mg/ml ; 0.122 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.49

Safety of [ 698-63-5 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P210-P240-P241-P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362+P364-P370+P378 UN#:1325
Hazard Statements:H228-H315-H319 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 698-63-5 ]

* 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 [ 698-63-5 ]

[ 698-63-5 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 80-65-9 ]
  • [ 698-63-5 ]
  • [ 67-45-8 ]
  • 2
  • [ 698-63-5 ]
  • [ 14150-64-2 ]
  • [ 63981-22-6 ]
  • 3
  • [ 698-63-5 ]
  • [ 2192-06-5 ]
  • [ 52661-42-4 ]
  • 4
  • [ 92-55-7 ]
  • [ 698-63-5 ]
YieldReaction ConditionsOperation in experiment
89.2% With indium(III) chloride; sulfuric acid; orthoformic acid triethyl ester; at 78 - 85℃; for 1.5h; 100 l) was charged with 60 L of ethanol, 50 kg of 5-nitro-furfural (compound l), 20 kg (82.25 mol), and 10% of sulfuric acid (^ (3) (4.11111, 111):Heated to 78 to 85 C, reacted for 1 and 5 h, concentrated under reduced pressure to remove ethanol to give a concentrate; the concentrate was dissolved in methylene chloride and washed three times with saturated sodium chloride to collect the methylene chloride layer; The crude product was purified by silica gel column chromatography (eluent PE: EA = 5: 1). The crude product was collected and the residue was purified by solidification on silica gel. Concentrated to give 5 - nitro - furfural pure product, the yield was 89.2%.[0077] If the preparation of nitramine too Seoul, then the reaction of the product without purification separation, directly used for the preparation of Nasisi Taier.[0078] (2) Preparation of nitrofurant crude[0079] In the dark conditions, 3-amino-5-methylthiomethyl-2-oxazolidinone (compound3) 14. 7 kg (90.66 mil) in ethanol (20 L) was added to the reaction solution (60 L) of step (1) cooled to 15 to 25 C of 5-nitro-furfural (compound 2) After precipitation, the reaction was carried out at 20 to 25 C for 2 hours. The solid was filtered and the residue was filtered. The filter cake was washed with cold ethanol (5 to 10 C) and dried to obtain crude nitrofurant.(3) refinement of nitrofurant[0081] in the dark conditions, take nitrofurant crude 5kg, add 95% ethanol 60L, heated to reflux, hot filter to get the filtrate; the filtrate to stand, precipitate solid, filter, filter cake with a small amount of 95% ethanol , The solvent was removed and dried to constant weight to give a light yellow nitrofurant extract with a yield of 95% and a total yield of 85.2%.
88% With sulfuric acid; In water; at 100℃; for 0.166667h; A mixture of 5-nitrofurfural diacetate(2) (10 g, 41.12 mmol) and 50 % aqueous sulphuric acid (100mL) was heated to 100 C for 10 min. After completion of the reaction, checked by TLC, the reaction mixture was cooled to room temperature and extracted with ethyl acetate (2 × 100 mL)and the organic layer was washed with water, brine solution and dried over anhydrous sodium sulphate, filtered and concentrated under reduced pressure to obtain 5-nitrofurfural 3. Yield:5.10 g, 88 %. m.p.: 35-36 C.
With sulfuric acid; In water; at 20 - 50℃; for 0.833333 - 0.916667h; 5-nitro-2-furancarboxaldehyde (II) A total of 86.5 g of 5-nitrofurfurylidine diacetate was added in small portions to 90 ml of sulfuric acid (73% by weight) over a period of 10 to 15 min. The mixture was stirred for 30 min at ambient temperature, 10 min at 50C, cooled to 30C, and then poured onto 150 g of crushed ice. The mixture was filtered, sucked as dry as possible on A Buchner funnel with the aid of a rubber dental dam and this afforded 51.5 g of 5-nitro-2-furancarbox- aldehyde which melted at 32-34C.
With phosphoric acid; In ethanol; water; for 1h;Reflux; The 746 g (3.07mol) 5- nitro-2-furaldehyde diacetate 6,1500ml ethanol, 10% phosphoric acid (85% H3PO461ml + H2O936ml) solution into the reaction flask, was heated at reflux for 1h, cooled to room temperature, to give intermediate an ethanol solution 7.
With sulfuric acid; In methanol; for 1h;Reflux; Large scale; 2) preparation of a compound represented by the formula D 5 - nitro-furfural Taking 225 kg a compound represented by the formula C 5 - ethyl nitrofurfural diacetate, by adding 1000 kg dissolved in methanol, dropping 90 kg concentrated sulfuric acid, reflux reaction 1h, for cooling to room temperature, a compound represented by the refractory fettling D 5 - nitro-furfural;
With sulfuric acid; In ethanol; water;Reflux; 176 g of <strong>[92-55-7]5-nitro-2-furaldehyde diacetate</strong>, 441 ml of 95% ethanol and 352 ml of 10% sulfuric acid (35.2 g of purified water 316.8 g of sulfuric acid) were charged into a reaction flask and heated to reflux to give 5-nitrofurfural
With trifluoroacetic acid; In ethanol; at 20℃; for 10h;Darkness; Example 6Preparation of 5-nitrofurfuralIn the 2000ml reaction flask,Added 183 g of 5-nitrofurfuraldehyde diethyl ester,Add solvent 900wt.% ethanol 900ml,Add 86 g of trifluoroacetic acid and stir at room temperature for 10 hours in the dark. After the reaction is completed, no treatment is performed.
With hydrogenchloride; In ethanol; water; for 1.5h;Reflux; 97.2 g of nitrofurfural diethyl ester, 310.0 g of ethanol and 36.0 g of hydrochloric acid were added, and the mixture was heated under reflux for 1.5 hours. After cooling, a hydrolyzed product of nitrofurfural diethyl ester was obtained, which was placed in a dropping funnel for use.

  • 5
  • [ 698-63-5 ]
  • [ 6973-09-7 ]
  • 5-(5'-Nitro-2'-furfurylideneamino)-2-toluenesulfonamide [ No CAS ]
  • 6
  • [ 698-63-5 ]
  • [ 28466-26-4 ]
  • [1-(5-Nitro-furan-2-yl)-meth-(E)-ylidene]-(1H-pyrazol-4-yl)-amine [ No CAS ]
  • 7
  • [ 698-63-5 ]
  • [ 22717-55-1 ]
  • [ 1187383-45-4 ]
  • 8
  • [ 698-63-5 ]
  • [ 108-24-7 ]
  • [ 92-55-7 ]
  • 9
  • [ 698-63-5 ]
  • [ 78364-55-3 ]
  • [ 1374874-17-5 ]
YieldReaction ConditionsOperation in experiment
68% With acetic acid; In ethanol; at 80℃; for 0.166667h;Microwave irradiation; General procedure: 2-(2-Arylidenehydrazino)-6-fluorobenzothiazoles 6a-r. General Procedure D. A mixture of compound 2 (0.0549 g, 0.0003 mol), the appropriate aromatic aldehyde (0.00033 mol) and glacial acetic acid (0.1 mL) in ethanol (5 mL) was heated under microwave (20 W) at 80 °C for 10 min. On cooling, the precipitated solid was collected by filtration, washed with water, dried and crystallized from the appropriate solvent to give the desired compounds 6a-r.
  • 10
  • [ 698-63-5 ]
  • [ 1986-47-6 ]
  • (1S*,2R*)-N-((5-nitrofuran-2-yl)methyl)-2-phenylcyclopropan-1-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
40% General procedure: Trans-2-phenylcyclopropylamine hydrochloride (1.0 eq.), acetic acid (1.0eq.) and the appropriate aldehyde (0.9 eq.) were dissolved in around bottom flask in 10 mL dry DCE. The reaction mixture was stirred gently at room temperature for 2 h before sodium triacetoxyborohydride (3.0 eq.) was added in small portions to the reaction vessel. The reaction was monitored by TLC and quenched using 10 mL of an aqueous (5%) NaHCO3 solution. The organic layer was separated and the aqueous layer extracted three times with10 mL of DCE. All organic layers were combined, dried over anhydrous Na2SO4, concentrated in vacuo and purified using flash chromatography (silica gel; cyclohexane/ethyl acetate) to give the desired compound.
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