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[ CAS No. 13171-00-1 ] {[proInfo.proName]}

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Product Details of [ 13171-00-1 ]

CAS No. :13171-00-1 MDL No. :MFCD00046324
Formula : C17H24O Boiling Point : -
Linear Structure Formula :- InChI Key :IKTHMQYJOWTSJO-UHFFFAOYSA-N
M.W : 244.37 Pubchem ID :61585
Synonyms :

Calculated chemistry of [ 13171-00-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.59
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 78.03
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.27
Log Po/w (XLOGP3) : 4.99
Log Po/w (WLOGP) : 4.41
Log Po/w (MLOGP) : 3.87
Log Po/w (SILICOS-IT) : 5.26
Consensus Log Po/w : 4.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.61
Solubility : 0.00595 mg/ml ; 0.0000244 mol/l
Class : Moderately soluble
Log S (Ali) : -5.09
Solubility : 0.002 mg/ml ; 0.00000817 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.54
Solubility : 0.0007 mg/ml ; 0.00000286 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.28

Safety of [ 13171-00-1 ]

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 [ 13171-00-1 ]

* 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 [ 13171-00-1 ]

[ 13171-00-1 ] Synthesis Path-Downstream   1~50

  • 2
  • [ 3605-31-0 ]
  • [ 75-36-5 ]
  • [ 13171-00-1 ]
YieldReaction ConditionsOperation in experiment
62% With aluminium trichloride In dichloromethane
With tetrachloromethane; aluminium trichloride
In hexane VI Reaction: STR22 Reaction: STR22 A solution of 1,1-dimethyl-6-t-butylindane (600 grams) and acetyl chloride (314 grams) is added over a 4 hour period at -10° C. to a slurry of aluminum chloride (534 grams), 1,1-dimethyl-6-t-butylindane (1420 grams) and n-hexane (400 grams). The resulting reaction mass is poured into 5 liters of ice water with vigorous stirring thereby forming 2 liquid layers. The bottom (aqueous) layer is discarded and the organic layer is washed twice with 2 liters of water.
  • 4
  • [ 13171-00-1 ]
  • [ 132567-92-1 ]
YieldReaction ConditionsOperation in experiment
95% With methanol; O-benzenesulfonyl-acetohydroxamic acid ethyl ester; toluene-4-sulfonic acid at 23℃; for 24h; Inert atmosphere;
Multi-step reaction with 3 steps 1: NH2OH*HCl; pyridine / ethanol 2: SOCl2 / CH2Cl2 3: aq. HCl / ethanol / Heating
  • 5
  • [ 13171-00-1 ]
  • [ 101866-05-1 ]
YieldReaction ConditionsOperation in experiment
87% With O-benzenesulfonyl-acetohydroxamic acid ethyl ester; toluene-4-sulfonic acid In water; acetonitrile at 23℃; for 24h; Inert atmosphere;
Multi-step reaction with 2 steps 1: NH2OH*HCl; pyridine / ethanol 2: SOCl2 / CH2Cl2
  • 6
  • [ 13171-00-1 ]
  • [ 221652-66-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: LDA / tetrahydrofuran / -78 °C 1.2: tetrahydrofuran 2.1: LDA / tetrahydrofuran / -78 - 25 °C
Multi-step reaction with 2 steps 1.1: hydrogenchloride / ethanol 2.1: sodium tetrakis[(3,5-di-trifluoromethyl)phenyl]borate; palladium diacetate; 2-(3-methoxypyridin-2-yl)-4,4-dimethyl-4,5-dihydrooxazole / 1,2-dichloro-ethane / 120 °C 2.2: TABF
Multi-step reaction with 2 steps 1.1: lithium diisopropyl amide / tetrahydrofuran / 0.5 h / -78 °C / Inert atmosphere 1.2: 1 h / -78 - 20 °C / Inert atmosphere 2.1: potassium diisopropyl amide / tetrahydrofuran / -78 °C / Inert atmosphere
  • 7
  • [ 64741-01-1 ]
  • [ 13171-00-1 ]
  • (2E, 4E)-6-[1-(6-t-butyl-1,1-dimethyl-indan-4-yl)-cyclopropyl]-3-methyl hexadienoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
In dichloromethane; ethyl acetate 7 (2E, 4E)-6-[1-(6-t-butyl-1,1-dimethyl-indan-4-yl)-cyclopropyl]-3-methyl hexadienoic acid (Compound 107)(Structure III, compound 20: R2 =t-Bu and R8 =R9 =Me, prepared as illustrated and described in Scheme 3) EXAMPLE 7 (2E, 4E)-6-[1-(6-t-butyl-1,1-dimethyl-indan-4-yl)-cyclopropyl]-3-methyl hexadienoic acid (Compound 107)(Structure III, compound 20: R2 =t-Bu and R8 =R9 =Me, prepared as illustrated and described in Scheme 3) To a solution of 1-(6-t-butyl-1,1-dimethyl-indan-4-yl) ethanone (13) (0.34 g, 1.37 mmol) dissolved in anhydrous CH2 Cl2 (15 mL) was added 3-chloro-peroxy benzoic acid (0.40 g, 1.37 mmol) at room temperature. The reaction mixture was allowed to stir overnight during which time the solution changed from clear to cloudy. Added 10 mL of EtOAc and washed organics; first with 5 mL of saturated sodium bicarbonate and then with 5 mL of saturated sodium sulfite. Organic phase was concentrated in vacuo to give a yellow oil in quantitative yield. 1 H NMR showed that 6-t-butyl-1,1-dimethyl-indan-4-ol acetate (14) was pure enough to carry on to next step without further purification. 1 H NMR (400 MHz, CDCl3) δ7.03 (d, J=1.6 Hz, 1H, aromatic), 6.86 (d, J=1.7 Hz, 1H, aromatic), 2.71 (t, J=7.2 Hz, 2H, aliphatic CH2), 2.30 (s, 3H, aliphatic CH3), 1.93 (t, J=7.2 Hz, 2H, aliphatic CH2), 1.32 (s, 9H, aliphatic 3CH3).
  • 8
  • [ 13171-00-1 ]
  • [ 814-49-3 ]
  • [ 221652-66-0 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; n-butyllithium; diisopropylamine In tetrahydrofuran; hexane; water 1.d (d) (d) 6-tert-butyl-4-ethynyl-1,1-dimethylindane Lithium diisopropylamide (LDA) is prepared by adding butyllithium (1.6M in hexane, 16.11 ml, 25.78 mmol) to a solution of diisopropylamine (3.6 ml, 25.78 mmol) in THF (24 ml) at 0° C. The mixture is stirred for 30 minutes at this temperature and is then cooled to -78° C. 4-Acetyl-6-tert-butyl-1,1-dimethylindane (6.0 g, 24.55 mmol) is then slowly added. After stirring for 1 hour at -78° C., diethyl chlorophosphate (3.72 ml, 25.78 mmol) is added and the reaction mixture is allowed to return to room temperature over a period of 2-3 hours (mixture A). LDA is prepared separately from diisopropylamine (7.74 ml, 55.24 mmol) and butyllithium (1.6M in hexane, 34.52 ml, 55.24 mmol) in THF (95 ml) at 0° C. After stirring for 30 minutes and cooling to -78° C., the above mixture A, cooled beforehand to -78° C., is added thereto. The resulting reaction mixture is allowed to return to ambient temperature under stirring over a period of 2-3 hours and is then treated with water at 0° C. Extraction is carried out with hexane (3*50 ml), washing is carried out with ice-cold 1N HCl (100 ml) and a saturated NaHCO3 solution (100 ml), and then drying over MgSO4 and evaporation are carried out. The residue is purified by silica chromatography, elution being carried out with hexane, in order to result in 4.89 g (88%) of the expected compound in the form of a white solid. 1H NMR (250.13 MHz, CDCl3) δ 1.26 (d, J=0.9 Hz, 6H, 2x CH3), 1.32 (d, J=1.0 Hz, 9H, t-Bu), 1.95 (dt, J=7.2 and 0.9 Hz, 2H, 2H2), 2.95 (t, J=7.2 Hz, 2H, 2H3), 3.17 (s, 1H, H2'), 7.15 (s, 1H, Ar-H), 7.33 (br s, 1H, Ar-H) ppm; 13C NMR (62.89 MHz, CDCl3) δ 28.6 (q), 29.1 (t), 31.4 (q), 34.6 (s), 41.0 (t), 44.5 (s), 78.9 (s), 83.0 (d), 117.6 (s), 119.8 (d), 127.1 (d), 143.1 (s), 149.9 (s), 152.6 (s) ppm; MS (EI+) m/e (relative intensity) 226 (M+, 22), 212 (18), 211 ([M-CH3]+, 100), 165 (8), 155 (16), 153 (8), 152 (7), 58 (37), 57 (10); HRMS (EI+) Calc. for C17H22 226.1723. Found: 226.1721. FTIR (CDCl3) ν 3290 (m, ≡C-H), 2954 (s, C-H), 2864 (m, C-H), 2103 (w, C≡C), 1580 (w), 1463 (m), 1362 (m), 1316 (w), 1253 (w), 878 (m), 650 (m) cm-1.
  • 9
  • [ 13171-00-1 ]
  • [ 1124145-36-3 ]
YieldReaction ConditionsOperation in experiment
With bromine In diethyl ether at 0 - 20℃; for 0.333333h; 23.1 The ketone (0.10 g, 0.41 mmol) was dissolved in diethyl ether (1.0 mL), cooled to 0 0C, and aluminum chloride (5.5 mg, 0.041 mmol) added. Bromine (72 mg, 0.45 mmol) was added dropwise and the resulting mixture stirred at 0 0C for 5 minutes, and RT for 15 minutes. The mixture was diluted with a solution of concentrated HCl :ice water (1:10, 40 mL), followed by aqueous/EtOAc work-up and silica gel chromatography (diethyl ether: hexanes (1 :19)) to afford the titled compound.
  • 10
  • [ 13171-00-1 ]
  • 1-(6-(tert-butyl)-3-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethan-1-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
88% With xanth-9-one; Selectfluor In acetonitrile at 60℃; for 0.15h; Inert atmosphere; Flow reactor; Irradiation;
67% With (S,S)-chloro[2,2'-[1,2-cyclohexanediylbis(nitrilomethylidyne)]bis-[4,6-bis(1,1-dimethylethyl)phenolato]](2-)-N,N',O,O'-manganese; iodosylbenzene; triethylamine tris(hydrogen fluoride) In acetonitrile at 50℃; Schlenk technique; Inert atmosphere;
With (S,S)-chloro[2,2'-[1,2-cyclohexanediylbis(nitrilomethylidyne)]bis-[4,6-bis(1,1-dimethylethyl)phenolato]](2-)-N,N',O,O'-manganese; iodosylbenzene; triethylamine tris(hydrogen fluoride) In acetonitrile at 50℃; Schlenk technique; Inert atmosphere;
With dihydroxy-methyl-borane; bathophenanthroline; copper (I) acetate; lithium carbonate; N-fluorobis(benzenesulfon)imide In chlorobenzene at 45℃; for 16h; Glovebox; Inert atmosphere;

  • 11
  • [ 13171-00-1 ]
  • [ 3473-63-0 ]
  • [ 1392321-40-2 ]
YieldReaction ConditionsOperation in experiment
In butan-1-ol XXVI EXAMPLE XXVI EXAMPLE XXVI Preparation of 4-(6-tert-Butyl-1,1-dimethyl-indan-4-yl)-pyrimidine (Structure 25): A 5 L reaction vessel was charged with 1-(6-tert-butyl-1,1-dimethyl-indan-4-yl)-ethanone (300 g, 1.2 mol) (commercially available at IFF), formamidine acetate (639 g, 6.1 mol), and butanol (1.0 L). The reaction mixture was heated to 125°C for 10 hours and then cooled to 25°C. The reaction mixture was washed twice with brine (1 L) and purified by vacuum distillation to afford 4-(6-tert-butyl-1,1-dimethyl-indan-4-yl)-pyrimidine (200 g) having a boiling point of 180°C at a pressure of 0.5 mmHg. 1H NMR (CDCl3, 500 MHz): 9.28 ppm (d, 1H, J = 1.28 Hz), 8.74 ppm (d, 1H, J = 5.32 Hz), 7.65 ppm (d, 1H, J = 1.84 Hz), 7.57 ppm (d, 1H, J = 5.32 Hz, of d, J = 1.44 Hz), 7.31 ppm (d, 1H, J = 1.80 Hz), 3.11 ppm (t, 2H, J = 7.14 Hz), 1.95 ppm (t, 2H, J = 7.14 Hz), 1.38 ppm (s, 9H), 1.31 ppm (s, 6H). 4-(6-tert-Butyl-1,1-dimethyl-indan-4-yl)-pyrimidine was described as having weak fatty note.
  • 12
  • [ 13171-00-1 ]
  • 1-(3-azido-6-(tert-butyl)-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethan-1-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
92% With trimethylsilylazide; copper diacetate; (S,S)-4,4'-bis(phenylmethyl)-2,2',5,5'-tetrahydro-2,2'-bioxazole; N-fluorobis(benzenesulfon)imide In nitromethane at 30℃; for 24h; Inert atmosphere; Sealed tube;
77% With 2,6-bis[4′-isopropyloxazolin-2′-yl]pyridine; iron(II) acetate; 1-azido-1λ3-benzo[d][1,2]iodaoxol-3(1H)-one In acetonitrile at 50℃; for 48h; Inert atmosphere; Glovebox;
74% With sodium azide; iodosylbenzene; C32H46ClMnN2O2 In water; ethyl acetate at 23℃;
65% With sodium azide; lithium perchlorate In acetic acid; acetonitrile at 25℃; for 10h; Inert atmosphere; Electrochemical reaction;
51% With sodium azide; 1,10-Phenanthroline; manganese(II) fluoride; lithium perchlorate; trifluoroacetic acid; 2,3-dicyano-5,6-dichloro-p-benzoquinone In acetic acid; 1,2-dichloro-ethane; acetonitrile at 35℃; for 21h; Inert atmosphere; Electrolysis; Irradiation; Schlenk technique;

  • 13
  • [ 13171-00-1 ]
  • 1-(6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethanol [ No CAS ]
YieldReaction ConditionsOperation in experiment
98.2% With methanol; sodium tetrahydroborate at 0℃; for 4.33333h; 2.1 Example 2 At 0 ° C,In a single-necked flask, 1000 ml of anhydrous methanol was added,244g Sally musk ketone,After stirring for 20 min,150 g of sodium borohydride was added,After the completion of feeding,Sealed the flask with a balloon,Keep 0 conditions for 4h,TLC detection of sari musk ketone reaction is complete,Stop the reaction;Dilute the hydrochloric acid solution quenching sodium borohydride to no more bubbles,The methanol was distilled off and extracted three times with 300 ml of ethyl acetate,Combined with ethyl acetate,dry,After concentration, 1- (6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl) ethanol241.57g,The yield was 98.2%.
  • 14
  • [ 1118-02-1 ]
  • [ 13171-00-1 ]
  • C18H23NO2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
55 %Chromat. With iodosylbenzene; trans-Mn(N,N'-bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediamine)F; silver fluoride In ethyl acetate at 20℃; Inert atmosphere; Schlenk technique;
66 %Spectr. With diisopropyl hydrogenphosphonate; copper (I) acetate; 4,4′,5,5′-Tetrahydro-2,2′-bioxazole; N-fluorobis(benzenesulfon)imide In acetonitrile at 25℃; for 2h; Inert atmosphere;
  • 15
  • [ 13171-00-1 ]
  • 7-acetyl-5-(tert-butyl)-3,3-dimethyl-2,3-dihydro-1H-inden-1-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
74% With tert.-butylhydroperoxide In lithium hydroxide monohydrate; acetonitrile at 50℃; for 15h; Electrolysis;
51% With tert.-butylhydroperoxide; oxygen In lithium hydroxide monohydrate at 100℃; for 9h; Autoclave; Sealed tube;
51% With tert.-butylhydroperoxide; oxygen In lithium hydroxide monohydrate at 80℃; for 10h; 28 Example 28 Preparation of 7-acetyl-5-(tert-butyl)-3,3-dimethyl-2,3-dihydro-1H-inden-1-one In a 5mL reaction flask, add magnetron, 0.5mmol celestolide(122mg), 20mg Cat-400 and 0.1mmol (20mol%) tert-butyl hydroperoxide (60% aqueous solution) successively, and then put it into the reaction kettle , and charged 0.2MPa oxygen into the reactor. The reaction was carried out at 80 °C for 10 h. After the reaction was completed, it was cooled to room temperature, and excess oxygen was slowly released. 3 mL of ethyl acetate was added to the reaction system, the catalyst was recovered by centrifugation, and the catalyst was washed with ethyl acetate (3×3 mL). Combine the organic layers, remove the solvent under reduced pressure, and process the residue by column chromatography (ethyl acetate/petroleum ether=1:5) to obtain 7-acetyl-5-(tert-butyl)-3,3-dimethyl-2, 3-Dihydro-1H-inden-1-one, 51% yield (65.8 mg); white solid
7% With 2',3',4',5'-tetra-O-acetylriboflavin; iron(II) perchlorate; oxygen In lithium hydroxide monohydrate; acetonitrile at 50℃; for 0.416667h; UV-irradiation; Flow reactor;

  • 16
  • 2-(aminoxy)acetic acid hydrochloride [ No CAS ]
  • [ 13171-00-1 ]
  • C19H27NO3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
85.9% With sodium acetate In methanol at 20℃; 1 Example 1 Sari Musk hapten Celestolide-COOH synthesis:Weighed 0.99g (4mmol) of Sally Musk,Finally weighed 0.547 g (about 5 mmol) of carboxymethyl light amine half hydrochloride.Sodium acetate 0.41 g (about 5 mmol),The above three substances were dissolved in 25 ml of methanol, and the reaction was stirred at room temperature for 3-4 h. Rotary evaporation to remove the solvent,It was then dissolved in 100 ml of ultrapure water.After adjusting the pH of the water layer to 14 with sodium hydroxide,After washing twice with 200 ml of dichloromethane; then adjusting the pH to 1 with hydrochloric acid,Extracted 4 times with 200 ml of dichloromethane, adding anhydrous sulfuric acidMagnesium was dried overnight. After the organic phase is filtered under reduced pressure,Dichloromethane was removed by rotary evaporation.Obtained white crystals (1.09g, ie artificial hapten Celestolide-COOH),The yield was approximately 85.9%.
  • 17
  • [ 13171-00-1 ]
  • (2,2’-bipyridine)Zn(CF3)2 [ No CAS ]
  • 1-(6-(tert-butyl)-1,1-dimethyl-3-(trifluoromethyl)-2,3-dihydro-1H-inden-4-yl)ethanone [ No CAS ]
YieldReaction ConditionsOperation in experiment
53% With zinc diacetate; copper(l) cyanide; zinc trifluoromethanesulfonate; N-fluorobis(benzenesulfon)imide at 20℃; for 24h; Sealed tube; Inert atmosphere; Method C. Typical Procedure: General procedure: To a dried sealed tube (10 mL) equipped with a Teflonseptum and magnetic stir bar were added successively 4-phenylbutyl acetate (3k, 39 mg,0.20 mmol), CuCN (1.8 mg, 0.02 mmol), NFSI (189 mg, 0.60 mmol), (bpy)Zn(CF3)2(144 mg, 0.40 mmol), Zn(OTf)2 (36 mg, 0.1 mmol) and Zn(OAc)2 (18 mg, 0.1 mmol).PhCF3 (4.0 mL) were then added into the tube under nitrogen atmosphere. The resultingmixture was stirred at room temperature for 24 h. After the removal of solvent, theresidue was purified by column chromatography on silica gel with a gradient eluent ofpetroleum ether and ethyl acetate to provide the pure product5,5,5-trifluoro-4-phenylpentyl acetate (4k) as a colorless oil. Yield: 40 mg (76%).
  • 18
  • [ 13171-00-1 ]
  • [ 108-24-7 ]
  • N-(1-(6-(tert-butyl)-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)vinyl)acetamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: Celestolide With titanium(IV) isopropylate In methanol; toluene at 20℃; for 24h; Inert atmosphere; Stage #2: acetic anhydride With triethylamine In methanol; toluene at 20℃; for 3h; Inert atmosphere; Stage #3: With N,N,N',N'-tetra(2-hydroxypropyl)ethylenediamine In methanol; toluene at 55℃; for 0.25h; Inert atmosphere;
  • 19
  • [ 719-98-2 ]
  • [ 13171-00-1 ]
  • C18H23F3OS [ No CAS ]
YieldReaction ConditionsOperation in experiment
62% With (4s,6s)-2,4,5,6-tetra(9H-carbazol-9-yl)isophthalonitrile; potassium carbonate; In acetonitrile; at 20.0℃; for 12.0h;Inert atmosphere; Irradiation; Weigh first (64.3mg, 0.26mmol), (purchased from Shanghai Bide Pharmaceutical Technology Co., Ltd; 48.9mg, 0.2mmol),4CzIPN (3.2mg, 0.004mmol), K2CO3 (5.52mg, 0.04mmol),Add the reaction tube, and pump through the vacuum line three times,Under an argon atmosphere, 4 mL of anhydrous acetonitrile was added, and then placed under the irradiation of a 45 W blue light, and reacted at room temperature for 12 h.Dry loading, column chromatography (300-400 mesh chromatography silica gel) to obtain the product 42.8mg,(Eluent: volume ratio, petroleum ether 60-90: ethyl acetate = 50:1), yield 62%
  • 20
  • [ 13171-00-1 ]
  • 4-(6-(tert-butyl)-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)-4-oxobutanenitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: triethylamine / dichloromethane / 1 h / 20 °C / Schlenk technique; Inert atmosphere 1.2: 3 h / Schlenk technique; Inert atmosphere 2.1: 2,6-dimethylpyridine; potassium 5-bromo-1H-indole-1-carbodithioate / acetonitrile / 24 h / 25 °C / Schlenk technique; Inert atmosphere; Irradiation 2.2: Schlenk technique; Inert atmosphere
  • 21
  • [ 13171-00-1 ]
  • [ 69739-34-0 ]
  • tert-butyl((1-(6-(tert-butyl)-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)vinyl)oxy)dimethylsilane [ No CAS ]
YieldReaction ConditionsOperation in experiment
70% Stage #1: Celestolide With triethylamine In dichloromethane at 20℃; for 1h; Schlenk technique; Inert atmosphere; Stage #2: t-butyldimethylsiyl triflate In dichloromethane for 3h; Schlenk technique; Inert atmosphere;
  • 22
  • [ 13171-00-1 ]
  • [ 17508-17-7 ]
  • C23H27N3O5 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride In ethanol
  • 23
  • [ 13171-00-1 ]
  • 1-(6-(tert-butyl)-3-chloro-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethan-1-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
91% With dichloro(1,10-phenanthroline) copper(II); 1-azido-1λ3-benzo[d][1,2]iodaoxol-3(1H)-one In acetonitrile at 20℃; for 48h; Inert atmosphere; Sealed tube;
  • 24
  • [ 3240-34-4 ]
  • [ 13171-00-1 ]
  • 7-acetyl-5-(tert-butyl)-3,3-dimethyl-2,3-dihydro-1H-inden-1-yl acetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
41% With 9-mesityl-1,3,6,8-tetramethoxy-10-phenylacridin-10-ium tetrafluoroborate In dichloromethane at 25 - 40℃; for 24h; Schlenk technique; Inert atmosphere; Irradiation;
  • 25
  • [ 13171-00-1 ]
  • [ 75-05-8 ]
  • N-(7-acetyl-5-(tert-butyl)-3,3-dimethyl-2,3-dihydro-1H-inden-1-yl)acetamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
56% With trisaminocyclopropenium; water; lithium perchlorate; trifluoroacetic acid at 20℃; for 48h; Inert atmosphere; Irradiation; Electrochemical reaction;
  • 26
  • [ 24424-99-5 ]
  • [ 13171-00-1 ]
  • tert-butyl (1-(6-(tert-butyl)-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)vinyl) carbonate [ No CAS ]
YieldReaction ConditionsOperation in experiment
70% Stage #1: Celestolide With lithium hexamethyldisilazane In tetrahydrofuran at 0℃; for 0.0833333h; Inert atmosphere; Stage #2: di-<i>tert</i>-butyl dicarbonate In tetrahydrofuran at 0 - 20℃; for 1h; Inert atmosphere;
  • 27
  • [ 13171-00-1 ]
  • C33H36N4O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: copper (I) acetate; 4,4′,5,5′-Tetrahydro-2,2′-bioxazole; N-fluorobis(benzenesulfon)imide; diisopropyl hydrogenphosphonate / acetonitrile / 2 h / 25 °C / Inert atmosphere 2: acetonitrile / 20 h / 35 °C
  • 28
  • [ 13171-00-1 ]
  • C26H32N2O5S [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: copper (I) acetate; 4,4′,5,5′-Tetrahydro-2,2′-bioxazole; N-fluorobis(benzenesulfon)imide; diisopropyl hydrogenphosphonate / acetonitrile / 2 h / 25 °C / Inert atmosphere 2: acetonitrile / 20 h / 35 °C
  • 29
  • [ 13171-00-1 ]
  • C30H38F3N3O5 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: copper (I) acetate; 4,4′,5,5′-Tetrahydro-2,2′-bioxazole; N-fluorobis(benzenesulfon)imide; diisopropyl hydrogenphosphonate / acetonitrile / 2 h / 25 °C / Inert atmosphere 2: acetonitrile / 20 h / 35 °C
  • 30
  • [ 13171-00-1 ]
  • C25H28BrN3O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: copper (I) acetate; 4,4′,5,5′-Tetrahydro-2,2′-bioxazole; N-fluorobis(benzenesulfon)imide; diisopropyl hydrogenphosphonate / acetonitrile / 2 h / 25 °C / Inert atmosphere 2: acetonitrile / 20 h / 35 °C
  • 31
  • [ 13171-00-1 ]
  • C31H36N4O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: copper (I) acetate; 4,4′,5,5′-Tetrahydro-2,2′-bioxazole; N-fluorobis(benzenesulfon)imide; diisopropyl hydrogenphosphonate / acetonitrile / 2 h / 25 °C / Inert atmosphere 2: acetonitrile / 20 h / 35 °C
  • 32
  • [ 13171-00-1 ]
  • C33H46N4O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: copper (I) acetate; 4,4′,5,5′-Tetrahydro-2,2′-bioxazole; N-fluorobis(benzenesulfon)imide; diisopropyl hydrogenphosphonate / acetonitrile / 2 h / 25 °C / Inert atmosphere 2: acetonitrile / 20 h / 35 °C
  • 33
  • [ 13171-00-1 ]
  • C31H43ClN4O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: copper (I) acetate; 4,4′,5,5′-Tetrahydro-2,2′-bioxazole; N-fluorobis(benzenesulfon)imide; diisopropyl hydrogenphosphonate / acetonitrile / 2 h / 25 °C / Inert atmosphere 2: acetonitrile / 20 h / 35 °C
  • 34
  • [ 13171-00-1 ]
  • C29H36N4O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: copper (I) acetate; 4,4′,5,5′-Tetrahydro-2,2′-bioxazole; N-fluorobis(benzenesulfon)imide; diisopropyl hydrogenphosphonate / acetonitrile / 2 h / 25 °C / Inert atmosphere 2: acetonitrile / 20 h / 35 °C
  • 35
  • [ 13171-00-1 ]
  • C28H34N4O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: copper (I) acetate; 4,4′,5,5′-Tetrahydro-2,2′-bioxazole; N-fluorobis(benzenesulfon)imide; diisopropyl hydrogenphosphonate / acetonitrile / 2 h / 25 °C / Inert atmosphere 2: acetonitrile / 20 h / 35 °C
  • 36
  • [ 13171-00-1 ]
  • C27H30FN3O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: copper (I) acetate; 4,4′,5,5′-Tetrahydro-2,2′-bioxazole; N-fluorobis(benzenesulfon)imide; diisopropyl hydrogenphosphonate / acetonitrile / 2 h / 25 °C / Inert atmosphere 2: acetonitrile / 20 h / 35 °C
  • 37
  • [ 13171-00-1 ]
  • C34H40N4O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: copper (I) acetate; 4,4′,5,5′-Tetrahydro-2,2′-bioxazole; N-fluorobis(benzenesulfon)imide; diisopropyl hydrogenphosphonate / acetonitrile / 2 h / 25 °C / Inert atmosphere 2: acetonitrile / 20 h / 35 °C
  • 38
  • [ 13171-00-1 ]
  • C26H31N5O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: copper (I) acetate; 4,4′,5,5′-Tetrahydro-2,2′-bioxazole; N-fluorobis(benzenesulfon)imide; diisopropyl hydrogenphosphonate / acetonitrile / 2 h / 25 °C / Inert atmosphere 2: acetonitrile / 20 h / 35 °C
  • 39
  • [ 13171-00-1 ]
  • C36H44N4O5 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: copper (I) acetate; 4,4′,5,5′-Tetrahydro-2,2′-bioxazole; N-fluorobis(benzenesulfon)imide; diisopropyl hydrogenphosphonate / acetonitrile / 2 h / 25 °C / Inert atmosphere 2: acetonitrile / 20 h / 35 °C
  • 40
  • [ 13171-00-1 ]
  • C27H31N3O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: copper (I) acetate; 4,4′,5,5′-Tetrahydro-2,2′-bioxazole; N-fluorobis(benzenesulfon)imide; diisopropyl hydrogenphosphonate / acetonitrile / 2 h / 25 °C / Inert atmosphere 2: acetonitrile / 20 h / 35 °C
  • 41
  • [ 13171-00-1 ]
  • C28H36N4O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: copper (I) acetate; 4,4′,5,5′-Tetrahydro-2,2′-bioxazole; N-fluorobis(benzenesulfon)imide; diisopropyl hydrogenphosphonate / acetonitrile / 2 h / 25 °C / Inert atmosphere 2: acetonitrile / 20 h / 35 °C
  • 42
  • [ 13171-00-1 ]
  • C27H30ClN3O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: copper (I) acetate; 4,4′,5,5′-Tetrahydro-2,2′-bioxazole; N-fluorobis(benzenesulfon)imide; diisopropyl hydrogenphosphonate / acetonitrile / 2 h / 25 °C / Inert atmosphere 2: acetonitrile / 20 h / 35 °C
  • 43
  • [ 13171-00-1 ]
  • 1-(6-(tert-butyl)-1,1-dimethyl-1H-inden-4-yl)ethan-1-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
76% With 2-chloroanthracene-9,10-dione; cobalt(II) diacetate tetrahydrate; butane-2,3-dione dioxime In 1,2-dichloro-ethane at 20 - 30℃; for 36h; Irradiation; Schlenk technique; Sealed tube; Inert atmosphere;
  • 44
  • [ 13171-00-1 ]
  • [ 14521-80-3 ]
  • 1-(3-(4-bromo-1H-pyrazol-1-yl)-6-(tert-butyl)-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethan-1-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
70% With diisopropyl hydrogenphosphonate; 1,1,1,3',3',3'-hexafluoro-propanol; tetrabutyl-ammonium chloride; N-fluorobis(benzenesulfon)imide; copper(l) chloride In dichloromethane at 50℃; for 16h; Inert atmosphere; Sealed tube; regioselective reaction;
  • 45
  • [ 13171-00-1 ]
  • [ 35344-95-7 ]
  • 1-(7-acetyl-5-(tert-butyl)-3,3-dimethyl-2,3-dihydro-1H-inden-1-yl)-1H-pyrazole-4-carbaldehyde [ No CAS ]
YieldReaction ConditionsOperation in experiment
90% With diisopropyl hydrogenphosphonate; 1,1,1,3',3',3'-hexafluoro-propanol; tetrabutyl-ammonium chloride; N-fluorobis(benzenesulfon)imide; copper(l) chloride In dichloromethane at 60℃; for 16h; Inert atmosphere; Sealed tube; regioselective reaction;
  • 46
  • [ 13171-00-1 ]
  • 3-(difluoromethyl)-5-methyl-1H-pyrazole [ No CAS ]
  • 1-(6-(tert-butyl)-3-(5-(difluoromethyl)-3-methyl-1H-pyrazol-1-yl)-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethan-1-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
52% With diisopropyl hydrogenphosphonate; tetrabutyl-ammonium chloride; N-fluorobis(benzenesulfon)imide; copper(l) chloride In dichloromethane at 60℃; for 16h; Inert atmosphere; Sealed tube; regioselective reaction;
  • 47
  • [ 13171-00-1 ]
  • 1-(6-(tert-butyl)-3-hydroxy-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethan-1-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
95% With diisopropyl phosphite; potassium chloride; N-fluorobis(benzenesulfon)imide; copper(l) chloride; {3aS-[2(3'aR*,8'aS*),3aα,8aα]-2,2'-(cyclopropylidene)-bis{3a,8a-dihydro-8H-indeno[1,2-d]-oxazole} In chlorobenzene at 20℃; for 16h; Sealed tube; Glovebox; Inert atmosphere;
  • 48
  • [ 13171-00-1 ]
  • [ 34176-08-4 ]
  • C23H27BrO3S [ No CAS ]
YieldReaction ConditionsOperation in experiment
48% With pentacene-5,7,12,14-tetraone; copper(II) bis(trifluoromethanesulfonate) In dichloromethane at 20℃; for 31h; Inert atmosphere; Irradiation;
  • 49
  • [ 2290-65-5 ]
  • [ 13171-00-1 ]
  • C18H23NOS [ No CAS ]
YieldReaction ConditionsOperation in experiment
63% With tetra-n-butylammonium perchlorate In 1,2-dichloro-ethane at 20℃; for 6h; Inert atmosphere; Electrochemical reaction; chemoselective reaction;
  • 50
  • [ 13171-00-1 ]
  • [ 100-10-7 ]
  • C26H33NO [ No CAS ]
YieldReaction ConditionsOperation in experiment
76% With sodium hydroxide In ethanol 1.1 (1) Preparation of compound 1-2: put compound 1.0g PRE-D-1 and 0.8g compound 1 in ethanol, first add 10% NaOH solution, react for a period of time to obtain compound 2, 1.2g, yield 76%:
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