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[ CAS No. 116530-60-0 ] {[proInfo.proName]}

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Chemical Structure| 116530-60-0
Chemical Structure| 116530-60-0
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Product Details of [ 116530-60-0 ]

CAS No. :116530-60-0 MDL No. :MFCD00598938
Formula : C9H7NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :VSEBFWRYDORZJI-UHFFFAOYSA-N
M.W : 177.16 Pubchem ID :1502066
Synonyms :

Calculated chemistry of [ 116530-60-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.09
TPSA : 62.89 ?2

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) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.31
Log Po/w (XLOGP3) : 1.14
Log Po/w (WLOGP) : 1.26
Log Po/w (MLOGP) : 0.52
Log Po/w (SILICOS-IT) : 0.54
Consensus Log Po/w : 0.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.93
Solubility : 2.07 mg/ml ; 0.0117 mol/l
Class : Very soluble
Log S (Ali) : -2.05
Solubility : 1.56 mg/ml ; 0.00881 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.5
Solubility : 0.567 mg/ml ; 0.0032 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.95

Safety of [ 116530-60-0 ]

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 [ 116530-60-0 ]

* 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 [ 116530-60-0 ]

[ 116530-60-0 ] Synthesis Path-Downstream   1~17

  • 1
  • [ 615-13-4 ]
  • [ 116530-60-0 ]
YieldReaction ConditionsOperation in experiment
49.5% With nitric acid; In chloroform; at -20℃; for 1h; In the single neck 250ml flask was added 5.6g 2-indanone and 40mL chloroform. 13mL 95% fuming nitric acid was measured. Both will be placed in a low temperature bath cooled to below -20C. Cooled 2-indanone was slowly added cooled fuming nitric acid. The reaction system was stirred vigorously while adding dropwise for 40 minutes. After the addition was complete by TLC trace (developing solvent: chloroform:methanol = 100:1, product Rf = 0.64,2- indanone Rf = 0.79). The reaction was continued at -20C for 20 minutes until reaction completion. With 60mL 10% sodium hydroxide solution was mixed with ice water to quench the reaction. The reaction system presents two layers in a separating funnel. The upper layer was extracted with chloroform (3 × 30mL). The combined organic phases was washed with saturated brine until neutral. The organic solvent was evaporated by a rotary evaporator to give a yellow solid. Recrystallization using ethyl acetate and cyclohexane then cooling gave reddish-brown crystals. Filtration gave 3.8g 5-nitro-2-indanone, yield 49.5%, mp 141-143C.
49.5% With nitric acid; In chloroform; at -20℃; It has been reported that 2-indanone is able to convert to 5-nitro-2-indanone by fuming nitric acid with vigorous stirring at -20 C according to modified published methodology [36] . To a cooled solution of 5.6 g 2-indanone in 40 mL chloroform was dropped slowly with 13 mL fuming nitric acid with vigorous stirring in 45 min at -20 C. After the addition was completed, the mixture was then stirred further for 20 min, poured into a mixture of sodium hydroxide (6.5 g) in water and ice (ca. 50 mL), and then extracted twice with ethyl acetate. The combined extracts were washed with water until neutral, dried over magnesium sulfate, and evaporated in vacuum to yield yellow solid. Chloroform was used as the eluent in column chromatography. Finally, the crude product was recrystallized from ethyl acetate/hexane to give 3.7 g of product (49.5% yield). m.p.:142-144 C (lit [36] 141-143 C).
  • 2
  • [ 7697-37-2 ]
  • [ 615-13-4 ]
  • [ 116530-60-0 ]
  • 3
  • [ 116530-60-0 ]
  • [ 7697-37-2 ]
  • [ 610-27-5 ]
  • 4
  • [ 116530-60-0 ]
  • [ 16513-67-0 ]
YieldReaction ConditionsOperation in experiment
83% Example 1: 4-[4-(2-Hydroxy-indan-5-yl)-5-mercapto-4H-[1 ,2,4]triazol-3-yl]- 6-isopropyl-benzene-1,3-diol (Compound 4) <n="206"/>Scheme 15-nitro-indan-2-ol (b, Scheme 1)<strong>[116530-60-0]5-nitro-2-indanone</strong> (5.3g, 30mmol) was dissolved in EtOH: /-PrOH (1:1 , 15OmL). NaBH4 (1.7g, 45mmol) was added portion by portion at room temperature. The reaction mixture was stirred at r.t for additional 30 min and water was added at 0 0C (ice-water bath). The reaction mixture was extracted with EtOAc (10OmL x 3) and the combined organic layers were washed with water and brine and dried over Na2SO4. Purification of the concentrated crude product by column chromatography (EtOAc: Hexane = 4:6) afforded the title product as a pale yellow oil (4.47 g, 83%).
500 mg With methanol; sodium tetrahydroborate; at 0℃; for 1h; To a stuffed solution of <strong>[116530-60-0]5-nitroindan-2-one</strong> (500 mg, 2.824 mmol) in methanol (10 mL) was added sodium borohydride (215 mg, 5.648 mmol) at 0 C portionwise. The reaction mixture was allowed to stir at 0 C for 1 h. The reaction was monitored by TLC. After completion of reaction, the reaction mixture was concentrated under reduced pressure. The crude compound was diluted with water (200 mL) and extracted with EtOAc (2x250 mL). The combined organic layer was dried over sodium sulfate and concentrated to afford 5- nitroindan-2-ol (500 mg) which was taken to the next step without further purification.
  • 5
  • [ 116530-60-0 ]
  • [ 107-21-1 ]
  • [ 959838-22-3 ]
YieldReaction ConditionsOperation in experiment
85% toluene-4-sulfonic acid; In benzene; at 95℃; Example 7: [4-(1',3'-Dihydro-spiro[[1 ,3]dioxolane-2,2'-inden]-5'-yl)-5- mercapto-4H-[1 ,2,4]triazol-3-yl]-6-isopropyl-benzene-1 ,3-diol (Compound 10)Scheme 35MSlitro-13'-dihydro-spiro[[1,3]dioxolane-2,2'-indene (e, Scheme3)<strong>[116530-60-0]5-nitro-2-indanone</strong> (620mg, 3.5 mmol) and p-TsOH (67mg, cat. amount) was charged into two-neck 10OmL r.b.f . Benzene (3OmL) was added followed by ethylene glycol (0.29 mL, 5.25mmol). The reaction mixture was refluxed at 95 0C over night with dean stark equipped. After cooled to room temperature, water was added and the reaction mixture was extracted with EtOAc. Combined organic layers were washed with water and brine and dried over Na2SO4. Purification of the concentrated crude product by column chromatography (EtOAc: Hexane = 2:8) afforded the title product as a pale yellow solid (660mg, 85%).
  • 6
  • [ 116530-60-0 ]
  • [ 124-40-3 ]
  • dimethyl-(5-nitro-1H-inden-2-yl)-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
98% In tetrahydrofuran; at 20℃; for 0.5h; Example 16: 4-[4-(2-Dimethylamino-indan-5-yl)-5-hydroxy-4H-[1 ,2,4]triazol- 3-yl]-6-isopropyl-benzene-1 ,3-diol (Compound 24)Scheme 6 <n="214"/>Dimethyl-(5-nitro-indan-2-yl)-amine (g, Scheme 6)To a solution of <strong>[116530-60-0]5-nitro-2-indanone</strong> (885 mg, 5 mmol) in THF (15mL) was added dimethylamine (2N in THF, 5 ml_, 10 mmol) dropwise. The reaction mixture was stirred at r.t. for 5 h. Water was added and the reaction mixture was extracted with EtOAc. Combined organic layers were washed with water and brine and dried over Na2SO4. The concentrated crude product was filtered through a short pad of silica gel (EtOAc:hexane =1 :1) and the filtrate was concentrated to give dimethyl-(5-nitro-1 H-inden-2-yl)-amine as a dark red solid (1.0 g, 98%).
  • 7
  • [ 71720-52-0 ]
  • [ 116530-60-0 ]
  • 8
  • [ 90649-71-1 ]
  • [ 116530-60-0 ]
  • 9
  • [ 24424-99-5 ]
  • [ 116530-60-0 ]
  • (2-oxo-indan-5-yl)-carbamic acid tert-butyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
48% With hydrogen;palladium 10% on activated carbon; In tetrahydrofuran; at 50℃; under 5171.62 Torr; for 12.5h; 5-Nitro-2-indanone (100mg), di-tert-butyldicarbonate (135mg), palladium on carbon [(15MG),] 3A powdered molecular sieves (30mg) and THF (10ml) were combined in a Parr vessel, which was purged with hydrogen gas at 100psi and heated to [50C] for 12.5 hours. The mixture was filtered through a pad of celite, washing through with THF. The solvent was removed in vacuo and the residue triturated with diethyl ether to yield the title compound as a mustard coloured solid (66mg, 48%). TLC Rf 0.59 [(ETOAC/HEPTANE). 1H] NMR [300MHZ] (d6-DMSO) 9.12 (1H, s, br), 7.27 (1H, s), 7.06 (1H, d), 6.97 (1H, d), 3.3 (2H, s), 3.24 (2H, s), 1.27 (9H, s).
  • 10
  • [ 667939-87-9 ]
  • [ 116530-60-0 ]
  • 7'-methoxy-3'-methyl-5-nitro-6'-(1,3-oxazol-5-yl)-1,3-dihydro-1'H-spiro[indene-2,2'-quinazolin]-4'(3'H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
77% toluene-4-sulfonic acid; In DMF (N,N-dimethyl-formamide); at 110℃; for 0.5h;Microwave reactor; To a stirred solution of Intermediate 1 (200mg) and PTSA [(1.] 0mg) in DMF (5 [ML)] was added <strong>[116530-60-0]5-nitro-2-indanone</strong> (430mg). The reaction mixture was heated to [110C] for 30 mins in a microwave reactor and allowed to cool. The solvent was removed in vacuo and the residue purified by column chromatography on silica eluting with 70% EtOAc/heptane followed by 5% MeOH/DCM to afford the title compound as a brown solid (252mg, 77%). TLC Rf 0.68 (EtOAc). LCMS 407 [[M+H] +,] RT 3.15 [MINS.'H] NMR [300MHZ] (d6-DMSO) 8.55 (1H, s), 8.17 (1H, s), 8.15 (1H, dd), 8.05 (1H, s), 7.65 (1H, s), 7.55 (1H, d), 7.35 (1H, s), 6.37 (1H, s), 3.9 (3H, s), 3.8 (1H, d), 3.7 (1H, d), 3.35 (1H, d), 3.27 (1H, d), 2.95 (3H, s).
  • 11
  • ? molecular sieves [ No CAS ]
  • [ 116530-60-0 ]
  • [ 100-46-9 ]
  • 5-nitro-2-(phenylmethyl)aminoindane [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium cyanoborohydride; acetic acid; In tetrahydrofuran; methanol; (b) 5-Nitro-2-(phenylmethyl)aminoindane 5-Nitro-2-indanone (1.48 g, 8.36 mmol), benzylamine (4.40 ml, 41.8 mmol), acetic acid (15.0 ml), 4 A molecular sieves (20 ml), THF (15 ml), and MeOH (15 ml) were introduced into a flask and cooled to 0 C. Sodium cyanoborohydride (1.05 g, 16.7 mmol) was then added portionwise over a 5-minute period. The mixture was stirred for 14 hr, filtered through celite, and concentrated to a syrup. The mixture was made basic with 2N NaOH and extracted with ether (3*50 ml). The combined extracts were washed with water, dried over magnesium sulfate, filtered, concentrated and chromatographed over silica gel (3% methanol/methylene chloride) to yield 5-nitro-2-(phenylmethyl)aminoindane: (1.18 g, 53%); M.S. (M+H)+ =269.
  • 12
  • [ 110-91-8 ]
  • [ 116530-60-0 ]
  • C13H14N2O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In toluene; for 5h;Heating / reflux; Morpholine (0.13 mL, 1.5 mmol) was added to a suspension of nitroindanone (177 mg, 1.00 mmol) in 10 mL of toluene. The mixture was heated to reflux with stirring. A dark solution was obtained, and water was seen collecting in the condenser. After 3h the solution was cooled. An aliquot was evaporated to dryness and the enamine was verified by 1H NMR. A dark solid separated from the solution on cooling. The bulk reaction mixture was evaporated to remove most of the solvent. 5 mL of methanol was added, which did not dissolve solid residue. 5 mL CH2Cl2 was added, which did dissolve most of the material. NaBH3CN (62.8 mg, 1.00 mmol) was added, followed by HOAc (1.00 mL). Stirring was continued overnight. Evaporated the solvent to dryness and partitioned the resulting residue between Na2CO3 and CH2Cl2. The aqueous phase was extracted with more CH2Cl2. The combined organic layers were dried over MgSO4 and evaporated. The residue was purified by column chromatography, CH2Cl2/Me0H gradient 1-10%, isolateing 215 mg of 4-(5-nitro-indan-2-yl)-morpholine as a tan crystalline solid.To a solution of 4-(5-nitro-indan-2-yl)-morpholine (210 mg, 0.85 mmol) in 20 mL of methanol was added Pd/C 10% (20 mg). The mixture was placed under a H2 atmosphere with stirring for 2 h. TLC showed 2 spots. CH2Cl2 was added to dissolve the ppt. that had <n="161"/>formed and the hydrogenation continued further 2h. The catalyst was removed by filtering, and the filtrate evaporated to give 188mg of 2-morpholin-4-yl-indan-5-ylamine. The crude amine was used in the next step without purification.To a suspension of the 3-[(3,4-dimethoxy-benzoylamino)-methyl]-benzoic acid (100 mg, 0.32 mmol) and 2-morpholin-4-yl-indan-5-ylamine (84 mg, 0.38 mmol) 1.5 mL of DMF. To this was added TBTU (122 mg, 0.38 mmol), and the vial warmed until a clear solution was obtained. The solution was stirred at room temperature. Stirring continued for 20 h total. Diluted with EtOAc and washed with Na2CO3, water and brine. The organic layer was dried over MgSO4, evaporated and purified by column chromatography, CH2Cl2/Me0H gradient 1-10%, to give 103 mg of 3,4-dimethoxy-iV-[3-(2-morpholin-4-yl- indan-5-ylcarbamoyl)-benzyl]-benzamide. MS, electrospray, 516, (M+H).
  • 13
  • [ 116530-60-0 ]
  • [ 124-40-3 ]
  • [ 895637-34-0 ]
YieldReaction ConditionsOperation in experiment
94% To a stined solution of <strong>[116530-60-0]5-nitro-1H-inden-2(3H)-one</strong> (1 g, 5.65 mmol) in DCM (15 mL) was added AcOH (1.6 mL, 28.25 mmol) followed by N,N-dimethylamine (2M in THF) (5.6 mL, 11.30 mmol) at 0 C. After 15 mins, NaCNBH3 (4.79 g, 22.60 mmol) was added. The ice bath was removed, and the reaction was stined at RT for 16 h. The reaction was concentrated, diluted with water, and the pH was adjusted to 11 with iN NaOH. The mixture was extracted with 5% MeOH:DCM (2 x 300 mL). The combined organic layers were washed with water (15 mL), dried (Na2504) and concentrated to afford N,N-dimethyl-5- nitro-2,3-dihydro-1H-inden-2-amine (1.1 g, 94%) as a dark oil; MS (LCMS) mlz 207.0.
A 100 ml flask charged with 5-nitro-lH-inden-2(3H)-one (1 g, 5.64 mmol), dichloromethane (28 ml) and acetic acid (1.616 ml, 28.2 mmol). The resulting solution was cooled in an ice bath and dimethylamine, 2M in tetrahydrofuran (5.64 ml, 1 1.29 mmol) was added dropwise. After warming to ambient temperature, the reaction was stirred 15 minutes. Sodium triacetoxyborohydride (4.8 g, 22.6 mmol) was added and the reaction was stirred 72 hours. The reaction was concentrated and the residue was partitioned between methylene chloride (100 ml) and water (100 ml). The pH was adjusted to ca. 11 with 1 M sodium hydroxide, the layers were separated and the aqueous layer extracted with methylene chloride. The combined organics were washed with brine (200 ml), dried over sodium sulfate, filtered and concentrated and the residue was purified on a funnel plug of silica gel (150 g) eluted with 1, 2.5, and 5% methanol in methylene chloride to provide the title compound. MS (DCI) m/e 207 (M+H)+.
  • 14
  • [ 116530-60-0 ]
  • 5-nitro-2,3-dihydro-1H-inden-2-yl methanesulfonate [ No CAS ]
  • 15
  • [ 116530-60-0 ]
  • 5-amino-2,3-dihydro-1H-inden-2-yl methanesulfonate [ No CAS ]
  • 16
  • [ 116530-60-0 ]
  • 1-(5-aminoindan-2-yl)-3-iodo-3H-pyrazolo[3,4-d]pyrimidin-4-amine [ No CAS ]
  • 17
  • [ 116530-60-0 ]
  • 5-[4-amino-1-(5-amino-2,3-dihydro-1H-inden-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-2,3-difluorophenol [ No CAS ]
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