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[ CAS No. 66176-17-8 ] {[proInfo.proName]}

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Chemical Structure| 66176-17-8
Chemical Structure| 66176-17-8
Structure of 66176-17-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 66176-17-8 ]

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Product Details of [ 66176-17-8 ]

CAS No. :66176-17-8 MDL No. :MFCD03426399
Formula : C9H7NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :CHKUQVBJPDLANA-UHFFFAOYSA-N
M.W : 177.16 Pubchem ID :2759870
Synonyms :

Calculated chemistry of [ 66176-17-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.11
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.07
TPSA : 63.07 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.33
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 0.79
Log Po/w (MLOGP) : 1.33
Log Po/w (SILICOS-IT) : 2.52
Consensus Log Po/w : 1.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.38
Solubility : 0.744 mg/ml ; 0.0042 mol/l
Class : Soluble
Log S (Ali) : -2.31
Solubility : 0.872 mg/ml ; 0.00492 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.53
Solubility : 0.0522 mg/ml ; 0.000294 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 66176-17-8 ]

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

Application In Synthesis of [ 66176-17-8 ]

* 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 [ 66176-17-8 ]

[ 66176-17-8 ] Synthesis Path-Downstream   1~15

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  • 3
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  • [ 66176-18-9 ]
  • 4
  • [ 1127-59-9 ]
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  • 5
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  • [ 76746-16-2 ]
YieldReaction ConditionsOperation in experiment
With hydrazine hydrate; In ethanol; at 20℃; for 2h; General procedure: To a solution of different substituted 2-aminobenzoic acid (3 mmol) in 15 mL of THF was added triphosgene (0.30 g, 1 mmol). The mixture was stirred at room temperature and monitored with TLC. After more than 4 h, the solvent was evaporated and the residue was dissolved in 15 mL of EtOH. The hydrazine hydrate (80 %) (0.94 g, 15 mmol) was added to this mixture dropwise. After 2 h, the reaction was completed, 30 mL of ethyl acetate was added. The solution was washed with 1 mol/L hydrochloric acid solution, saturated sodium bicarbonate solution, and brine. The ethyl acetate solution was dried and evaporated, and the residue was applied to a flash column chromatography by eluting with ethyl acetate to give the compounds 1a-f.
  • 6
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  • [ 147-85-3 ]
  • [ 110419-73-3 ]
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  • [ 32315-10-9 ]
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YieldReaction ConditionsOperation in experiment
94% With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; dichloromethane; a 8-Methyl-1H-benzo[d][1,3]oxazine-2,4-dione To a solution of 2-amino-3-methylbenzoic acid (9.07 g, 60 mmol) in THF (60 mL) was added simultaneously diisopropylethylamine (20.9 mL) and a solution of triphosgene (5.94 g, 20 mmol) in dichloromethane (60 mL) over 30 minutes period. After the addition was completed, the mixture stirred at ambient temperature for 16 hours. Solid was filtered and washed with ether (2*100 mL) and H2O (3*50 mL), and dried in high vacuum to afford the title compound (10.02 g, 94% yield) as a white solid. 1H NMR (DMSO) delta 11.02 (s, 1H), 7.76 (d, 1H, J=7.7 Hz), 7.57 (d, 1H, J=7.5 Hz), 7.17-7.13 (m, 1H), 2.32 (s, 3H).
94% With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; dichloromethane; a) 8-Methyl-1H-benzo[d][1,3]oxazine-2,4-dione To a solution of 2-amino-3-methylbenzoic acid (9.07 g, 60 mmol) in THF (60 mL) was added simultaneously diisopropylethylamine (20.9 mL) and a solution of triphosgene (5.94 g, 20 mmol) in dichloromethane (60 mL) over 30 minutes period. After the addition was completed, the mixture stirred at ambient temperature for 16 hours. Solid was filtered and washed with ether (2*100 mL) and H2O (3*50 mL), and dried in high vacuum to afford the title compound (10.02 g, 94% yield) as a white solid. 1H NMR (DMSO): delta 11.02 (s, 1H), 7.76 (d, 1H, J=7.7 Hz), 7.57 (d, 1H, J=7.5 Hz), 7.17-7.13 (m, 1H), 2.32 (s, 3H).
86.4% In tetrahydrofuran; at 20℃; for 0.25h; Example 2268-Methyl- 1 -(3 -(4-(pyrimidin-2-yl)piperazine- 1 -carbonyl)benzyl)quinazoline-2,4( lH,3H)-dione a) 8-Methyl- lH-benzo[<i][l,3]oxazine-2,4-dione: To a solution of 2-amino-3-methylbenzoic acid (5.03 g, 33.3 mmol) in THF (50 mL) was added triphosgene (9.92 g, 33.4 mmol). The mixture was stirred at room temperature for 15 min and then filtered. The precipitate was washed by THF and water, dried to give the title compound (5.10 g, 86.4% yield) as white solid. MS: m/z 178.1 [M+H]+.
86.4% In tetrahydrofuran; at 20℃; for 0.25h; To a solution of 2-amino-3-methylbenzoic acid (5.03 g, 33.3 mmol) in THF (50 mL) was added triphosgene (9.92 g, 33.4 mmol). The mixture was stirred at room temperature for 15 min and then filtered. The precipitate was washed by THF and water, dried to give the title compound (5.10 g, 86.4% yield) as white solid. MS: m/z 178.1 [M+H]+.
78% With triethylamine; In tetrahydrofuran; at 0 - 20℃; for 18h; General procedure: Toa solution of amino-benzoic acid (2.90 mmol, 1 eq) in anhydrous THF (25 mL), triethylamine (2.90 mmol, 1 eq) was added and the mixture was cooled down to 0C. Then triphosgene (0.97 mmol, 1 eq) was added portion wise and the reaction allowed to reach room temperature and left stirring for 18 hours. 1mL of H2O was carefully added to the mixture and the solvent was removed under reduced pressure. The residue was precipitated from H2O, affording pure product.
In tetrahydrofuran; at 20℃; for 4h; General procedure: To a solution of different substituted 2-aminobenzoic acid (3 mmol) in 15 mL of THF was added triphosgene (0.30 g, 1 mmol). The mixture was stirred at room temperature and monitored with TLC. After more than 4 h, the solvent was evaporated and the residue was dissolved in 15 mL of EtOH. The hydrazine hydrate (80 %) (0.94 g, 15 mmol) was added to this mixture dropwise. After 2 h, the reaction was completed, 30 mL of ethyl acetate was added. The solution was washed with 1 mol/L hydrochloric acid solution, saturated sodium bicarbonate solution, and brine. The ethyl acetate solution was dried and evaporated, and the residue was applied to a flash column chromatography by eluting with ethyl acetate to give the compounds 1a-f.
General procedure: Compound 12 was prepared according tothe procedure previously reported.36 A mixture of anthranilicacid 11 (50 mmol) and tetrahydrofuran (THF, 100 mL) wasstirred at -10 C for 30 min. Then, a solution of triphosgene(BTC, 50 mmol) in THF (30 mL) was added dropwise to themixture described above. After that, the mixture was stirred for1 h at -10 C, followed by 18-24 h at 20-25 C. The solventwas removed under reduced pressure, and anhydrous ether(150 mL) was added to the obtained residue while the mixturewas being vigorously stirred. The precipitate was collected byfiltration, washed with anhydrous ether, and dried to givecompound 12 in yields of 80-90%.
In tetrahydrofuran; at 20℃; (4) Add 5g of raw material 4 and tetrahydrofuran to a 100ml three-necked flask and stir at room temperature, and add 8.65g of triphosgene in portions.The reaction was followed by TLC until the raw materials disappeared, dissolved, and the solid was washed with n-hexane solution multiple times to obtain intermediate 5.

  • 8
  • [ 56-17-7 ]
  • [ 66176-17-8 ]
  • Bis<2-(2-amino-3-methyl-benzoylamino)ethyl>disulfan [ No CAS ]
  • 9
  • [ 66176-17-8 ]
  • [ 120538-52-5 ]
  • 3'-(2-amino-3-methylbenzoylamino)quinuclidine [ No CAS ]
  • 10
  • [ 623-33-6 ]
  • [ 66176-17-8 ]
  • 9-methyl-3,4-dihydro-1<i>H</i>-benzo[<i>e</i>][1,4]diazepine-2,5-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
85% With cetyltrimethylammonim bromide; triphenylphosphine; In acetonitrile; at 60℃; under 760.051 Torr; for 24h; General procedure: First of all, water of 0.5mL (In the case of Ex. No. 1) oran organic solvent ( In the case of Ex. Nos. 2 to 17) was charged into thereaction vessel, and orthoazide benzoate used in the reaction (81.6mg :0.0005mol), Orthoazide benzoic acid withan equivalent amount (0.0005mol) triphenylphosphine (131.2mg: 0.0005mol) and1.5 times equivalent amount(0.00075mol) CTMABr of orthoazide benzoic acid wereadded to this solvent and the mixture wasstirred for 5 minutes at 20 .Thereafter, water or pH7.6 potassium dihydrogen phosphate (KH2P04)/ sodium hydroxide (NaOH) buffer solution 4.5mL was added and the reactionsystem was made as an aqueous solvent, and reaction vessel was degassed, and after the reaction vessel was made as a carbondioxide atmosphere using a balloon inflated with carbon dioxide, it was allowed to react with stirring under the conditions of 20, 18 hours.
With diphenyl diselenide; dihydrogen peroxide; In N,N-dimethyl-formamide; acetonitrile; at 25℃; for 24h; General procedure: In a round bottom flask was added 1.47 g of isatin (10 mmol),0. 16 g diphenyl diselenide (0. 5 mmol).With stirring,The temperature of the mixing system was maintained at 25 C,And 25 ml of a DMF-acetonitrile mixed solution (DMF volume content: 10%) in which 20 mmol of 30% hydrogen peroxide was dissolved was slowly added dropwise.The mixture was stirred at a system temperature of 25 CShould be 24 hours.After completion of the reaction, 30 ml of a 5% aqueous solution of ferrous chloride was added, and the mixture was extracted with ethyl acetate (50 ml, 3 times)The organic layer was dried over anhydrous sodium sulfate and the solvent was evaporated. The residue was purified by column chromatography to give 1.39 g of isatoic anhydride (yield 85%).
  • 12
  • [ 66176-17-8 ]
  • [ 64-19-7 ]
  • [ 34637-44-0 ]
  • <i>N</i>-(8,3'-dimethyl-4,4'-dioxo-3',4'-dihydro-4<i>H</i>-[2,2']biquinazolinyl-3-yl)-acetamide [ No CAS ]
  • 13
  • [ 66176-17-8 ]
  • [ 34637-44-0 ]
  • 2-[N'-(2-amino-3-methylbenzoyl)hydrazinocarbonyl]-3-methylquinazolin-4(3H)-one [ No CAS ]
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  • [ 34535-42-7 ]
  • 7-methyl-12<i>H</i>-5,6,11a-triaza-dibenzo[<i>b</i>,<i>h</i>]fluoren-11-one [ No CAS ]
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