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[ CAS No. 86-84-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 86-84-0
Chemical Structure| 86-84-0
Chemical Structure| 86-84-0
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Product Details of [ 86-84-0 ]

CAS No. :86-84-0 MDL No. :MFCD00003881
Formula : C11H7NO Boiling Point : -
Linear Structure Formula :- InChI Key :BDQNKCYCTYYMAA-UHFFFAOYSA-N
M.W : 169.18 Pubchem ID :66589
Synonyms :

Calculated chemistry of [ 86-84-0 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.73
TPSA : 29.43 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : 3.74
Log Po/w (WLOGP) : 2.81
Log Po/w (MLOGP) : 2.56
Log Po/w (SILICOS-IT) : 3.14
Consensus Log Po/w : 2.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.75
Solubility : 0.0302 mg/ml ; 0.000179 mol/l
Class : Soluble
Log S (Ali) : -4.05
Solubility : 0.0151 mg/ml ; 0.0000891 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.06
Solubility : 0.0147 mg/ml ; 0.0000871 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.59

Safety of [ 86-84-0 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P280-P305+P351+P338-P342+P311 UN#:2206
Hazard Statements:H302+H312+H332-H315-H319-H334-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 86-84-0 ]

* 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 [ 86-84-0 ]

[ 86-84-0 ] Synthesis Path-Downstream   1~85

  • 1
  • [ 3610-02-4 ]
  • [ 86-84-0 ]
  • [ 109941-47-1 ]
  • 2
  • [ 1470-99-1 ]
  • [ 86-84-0 ]
  • (3a<i>r</i>,7a<i>c</i>)-octahydro-isoindole-2-carboxylic acid-[1]naphthylamide [ No CAS ]
  • 3
  • [ 94-26-8 ]
  • [ 86-84-0 ]
  • 4-[1]naphthylcarbamoyloxy-benzoic acid butyl ester [ No CAS ]
  • 4
  • [ 693-05-0 ]
  • [ 86-84-0 ]
  • [ 101394-16-5 ]
  • 5
  • [ 3403-82-5 ]
  • [ 86-84-0 ]
  • bis-(4-[1]naphthylcarbamoyloxy-butyl)-ether [ No CAS ]
  • 6
  • [ 1454-85-9 ]
  • [ 86-84-0 ]
  • [1]naphthyl-carbamic acid heptadecyl ester [ No CAS ]
  • 7
  • [ 24621-61-2 ]
  • [ 86-84-0 ]
  • (+/-)-1.3-bis-(naphthyl-(1)-carbamoyloxy)-butane [ No CAS ]
  • 9
  • [ 22663-64-5 ]
  • [ 86-84-0 ]
  • [ 102759-29-5 ]
  • 10
  • [ 3219-63-4 ]
  • [ 86-84-0 ]
  • [ 17938-23-7 ]
  • 12
  • [ 108-82-7 ]
  • [ 86-84-0 ]
  • [1]naphthyl-carbamic acid-(1-isobutyl-3-methyl-butyl ester) [ No CAS ]
  • 13
  • [ 14165-22-1 ]
  • [ 86-84-0 ]
  • <i>N</i>-(2-dipropylamino-ethyl)-<i>N</i>'-[1]naphthyl-urea [ No CAS ]
  • 14
  • [ 431-39-0 ]
  • [ 86-84-0 ]
  • [ 318-91-2 ]
YieldReaction ConditionsOperation in experiment
With pyridine
  • 16
  • [ 3529-09-7 ]
  • [ 86-84-0 ]
  • <i>N</i>-(2-dibutylamino-ethyl)-<i>N'</i>-[1]naphthyl-urea [ No CAS ]
  • 17
  • [ 16840-84-9 ]
  • [ 86-84-0 ]
  • [1]naphthyl-carbamic acid-(1-nonyl-decyl ester) [ No CAS ]
  • 19
  • [ 7541-49-3 ]
  • [ 86-84-0 ]
  • [1]naphthyl-carbamic acid phytyl ester [ No CAS ]
  • 20
  • [ 499-75-2 ]
  • [ 86-84-0 ]
  • 5-isopropyl-2-methylphenyl naphthalen-1-ylcarbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
49% With triethylamine In dichloromethane for 20h; Reflux; 4.2. General procedures of synthesis and spectral data General procedure: A mixture of isocyanate derivative (1 mmol) and thymol/carvacrol (1 mmol) in CH2Cl2 (30 mL) containing triethyl amine (0.5 mL) was refluxed for 18 h. The solution was washed with water and then, organic phase was dried with Na2SO4, filtered,and evaporated. The precipitated product was recrystallized from ethanol.
  • 21
  • [ 822-66-2 ]
  • [ 86-84-0 ]
  • [ 109470-24-8 ]
  • 22
  • [ 562-74-3 ]
  • [ 86-84-0 ]
  • [1]naphthyl-carbamic acid <i>p</i>-menth-1-en-4-yl ester [ No CAS ]
  • 23
  • [ 98-55-5 ]
  • [ 86-84-0 ]
  • [ 80731-54-0 ]
  • 24
  • [ 2173-69-5 ]
  • [ 86-84-0 ]
  • [1]naphthyl-carbamic acid-(2-methyl-2-phenyl-propyl ester) [ No CAS ]
  • 25
  • [ 80-46-6 ]
  • [ 86-84-0 ]
  • [1]naphthyl-carbamic acid-(4-<i>tert</i>-pentyl-phenyl ester) [ No CAS ]
  • 26
  • [ 4448-75-3 ]
  • [ 86-84-0 ]
  • [ 102010-34-4 ]
  • 27
  • [ 698-71-5 ]
  • [ 86-84-0 ]
  • [1]naphthyl-carbamic acid-(3-ethyl-5-methyl-phenyl ester) [ No CAS ]
  • 28
  • [ 37785-48-1 ]
  • [ 86-84-0 ]
  • [1]naphthyl-carbamic acid-(3,4,5-trimethoxy-phenethyl ester) [ No CAS ]
  • 29
  • [ 16545-68-9 ]
  • [ 86-84-0 ]
  • [1]naphthyl-carbamic acid cyclopropyl ester [ No CAS ]
  • 30
  • [ 136-77-6 ]
  • [ 86-84-0 ]
  • 1-hexyl-2,4-bis-[1]naphthylcarbamoyloxy-benzene [ No CAS ]
  • 31
  • [ 6280-96-2 ]
  • [ 86-84-0 ]
  • [1]naphthyl-carbamic acid-(2-propoxy-phenyl ester) [ No CAS ]
  • 32
  • [ 6230-11-1 ]
  • [ 86-84-0 ]
  • <i>O</i>-methyl-<i>N</i>-(naphthyl-(1)-carbamoyl)-L-tyrosine [ No CAS ]
  • 33
  • [ 94-68-8 ]
  • [ 86-84-0 ]
  • [ 110244-35-4 ]
YieldReaction ConditionsOperation in experiment
With hexane
  • 34
  • [ 86-84-0 ]
  • [ 130-00-7 ]
YieldReaction ConditionsOperation in experiment
AlCl3; In 1,2-dichloro-benzene; If 240 g (1.8 mols) of AlCl3 in 350 ml of o-dichlorobenzene are used and a solution of 169 g of 1-naphthyl isocyanate in 350 ml of o-dichlorobenzene is allowed to run in, 108 g (64% of theory) of naphthostyril are obtained with a purity of 94%.
  • 35
  • [ 86-84-0 ]
  • [ 2216-68-4 ]
  • 36
  • [ 4570-45-0 ]
  • [ 86-84-0 ]
  • [ 35629-53-9 ]
  • 37
  • [ 5303-65-1 ]
  • [ 86-84-0 ]
  • [ 94931-03-0 ]
  • 38
  • [ 532-03-6 ]
  • [ 86-84-0 ]
  • Methocarbamol-(1-naphthylcarbamat) [ No CAS ]
  • 39
  • [ 59-47-2 ]
  • [ 86-84-0 ]
  • Mephenesin-(1-naphthylcarbamat) [ No CAS ]
  • 40
  • [ 59-47-2 ]
  • [ 86-84-0 ]
  • Mephenesin-bis-1,2-(1-naphthylcarbamat) [ No CAS ]
  • 41
  • [ 6335-76-8 ]
  • [ 86-84-0 ]
  • [ 95291-93-3 ]
  • 42
  • [ 2921-14-4 ]
  • [ 86-84-0 ]
  • ε-Naphthylureido-oxyessigsaeure [ No CAS ]
  • 43
  • [ 14769-73-4 ]
  • [ 86-84-0 ]
  • [ 65172-60-3 ]
  • 44
  • [ 41536-80-5 ]
  • [ 86-84-0 ]
  • [ 74273-83-9 ]
YieldReaction ConditionsOperation in experiment
59% In 1,2-dimethoxyethane for 1h; Ambient temperature;
  • 45
  • [ 1122-28-7 ]
  • [ 86-84-0 ]
  • 8-Imino-4,7-di-naphthalen-1-yl-7,8-dihydro-4H-1,2a,4,5,7-pentaaza-cyclopenta[cd]azulene-3,6-dione [ No CAS ]
  • 47
  • [ 86-84-0 ]
  • [ 51986-17-5 ]
  • [ 85230-33-7 ]
  • 48
  • [ 86-84-0 ]
  • [ 4803-09-2 ]
YieldReaction ConditionsOperation in experiment
96% With tetraethylammonium 2-(carbamoyl)benzoate at 20℃; for 0.0666667h; Neat (no solvent);
95% With [C4H3N(2-CH=NtBu)K(THF)]n In tetrahydrofuran at 20℃; for 3h; Schlenk technique; Inert atmosphere;
95% With C33H54CaI2LiN3O3 In tetrahydrofuran at 20℃; for 4h;
94% With C30H39N4O3P In toluene at 20℃; for 0.1h; Inert atmosphere;
91% With Tetrakis(dimethylamino)ethylen In neat (no solvent) at 20℃; for 0.00277778h; Green chemistry; General procedure for liquid isocyanates 2a-g: General procedure: TDAE (9.3 lL; 0.04 mmol;2 mol %) was added to a vial containing the isocyanate (2 mmol) under air at room temperature with vigorous stirring. The mixture became completely solid after 10 seconds. The crude mixture was then crushed and 6 mL of cold diethyl ether was added followed by 1 minute stirring. After filtering and washing with additional diethyl ether and water, successively, the desired isocyanurate was isolated by simple filtration without further purification.
89% With 1,5,7-triazabicyclo[4.4.0]dec-5-enium acetate at 20℃; for 0.075h; 2.4 Cyclotrimerization of isocyanate over [HTBD][OAc] catalyst General procedure: In an oven-dried 10 mL round bottom flask, [HTBD][OAc] (10 mg, 0.5 mol%) and isocyanates (10 mmol) were added vigorously in air to form isocyanurates (a-i). For the liquid isocyanate, the mixture was vigorously stirred at room temperature, while the solid isocyanate was stirred at 50 °C for a few seconds. During this process, the reaction time was recorded with a stopwatch. The obtained white solid was cooled to room temperature and then ground into powder, which was stirred for 10 min in 4 mL cold ether. The solid was separated by vacuum filtration and washed with additional water to remove the catalyst. After filtration, recrystallization from ethanol gave the desired isocyanurate.
85% With triethylamine In benzene at 100℃; for 20h;
85% With ethyl 2-bromoisobutyrate; tetraethylammonium perchlorate In acetonitrile for 0.5h; electrolysis at -1.5 V vs SCE;
84% With NaNO2 for 0.266667h; microwave irradiation;
82% With n-butyllithium; zirconocene dichloride In tetrahydrofuran; hexane at 20℃; for 6h;
80% With N,N,N-tributyl-1-butanaminium iodide; p-toluenesulfinic acid sodium salt at 70℃; for 12h;
80% With potassium phthalimide N-oxide at 70℃; for 1.3h;
20% With sodium saccharine; N,N,N-tributyl-1-butanaminium iodide at 110℃; for 24h;
Ca. 90 %Spectr. With potassium mirror In tetrahydrofuran-d8 for 4h; Sealed tube;

Reference: [1]Location in patent: experimental part Dekamin, Mohammad G.; Varmira, Kambiz; Farahmand, Mehdi; Sagheb-Asl, Solmaz; Karimi, Zahra [Catalysis Communications, 2010, vol. 12, # 3, p. 226 - 230]
[2]Guo, Zhiqiang; Xu, Yuan; Wu, Xiaoqin; Wei, Xuehong; Xi, Chanjuan [Dalton Transactions, 2019, vol. 48, # 23, p. 8116 - 8121]
[3]Kumar, Rohit; Sharma, Vishal; Jain, Shailja; Sharma, Himanshu; Vanka, Kumar; Sen, Sakya S. [ChemCatChem, 2022, vol. 14, # 11]
[4]Location in patent: experimental part Raders, Steven M.; Verkade, John G. [Journal of Organic Chemistry, 2010, vol. 75, # 15, p. 5308 - 5311]
[5]Giuglio-Tonolo, Alain G.; Spitz, Cédric; Terme, Thierry; Vanelle, Patrice [Tetrahedron Letters, 2014, vol. 55, # 16, p. 2700 - 2702]
[6]Cheng, Ruihua; Liu, Wei; Wu, Li; Ye, Jinxing [Catalysis Communications, 2020, vol. 145]
[7]Taguchi, Yoichi; Shibuya, Isao; Yasumoto, Masahiko; Tsuchiya, Tohru; Yonemoto, Katsumi [Bulletin of the Chemical Society of Japan, 1990, vol. 63, # 12, p. 3486 - 3489]
[8]Carelli, Vincenzo; Liberatore, Felice; Moracci, Franco Micheletti; Tortorella, Silvano [Synthetic Communications, 1985, vol. 15, # 3, p. 249 - 258]
[9]Khajavi, Mohammad S.; Dakamin, Mohammad G.; Hazarkhani, Hassan [Journal of Chemical Research - Part S, 2000, # 3, p. 145 - 147]
[10]Li, Yanzhong; Matsumura, Hiroshi; Yamanaka, Masamichi; Takahashi, Tamotsu [Tetrahedron, 2004, vol. 60, # 6, p. 1393 - 1400]
[11]Moghaddam, Firouz Matloubi; Dekamin, Mohammad G.; Khajavi, Mohammad S.; Jalili, Seifollah [Bulletin of the Chemical Society of Japan, 2002, vol. 75, # 4, p. 851 - 852]
[12]Dekamin, Mohammad G.; Moghaddam, Firouz M.; Saeidian, Hamdollah; Mallakpour, Shadpour [Monatshefte fur Chemie, 2006, vol. 137, # 12, p. 1591 - 1595]
[13]Matloubi Moghaddam, Firouz; Koozehgiri, Gholam R.; Dekamin, Mohammad G. [Monatshefte fur Chemie, 2004, vol. 135, # 7, p. 849 - 851]
[14]Peters, Steven J.; Kassabaum, Mark E.; Nocella, Michael K.; McDonald, Robert [European Journal of Organic Chemistry, 2015, vol. 2015, # 27, p. 6040 - 6046]
  • 49
  • [ 15430-52-1 ]
  • [ 86-84-0 ]
  • [ 915068-34-7 ]
  • 5,5-Dimethyl-2-(naphthalen-1-ylamino)-3-prop-2-ynyl-3,5-dihydro-imidazol-4-one [ No CAS ]
  • 50
  • [ 153-78-6 ]
  • [ 86-84-0 ]
  • N-(1-naphthyl)-N'-(2-fluorenyl)urea [ No CAS ]
  • 51
  • [ 86-84-0 ]
  • [ 126208-61-5 ]
  • N-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-N'-(naphth-1-yl)urea [ No CAS ]
YieldReaction ConditionsOperation in experiment
at 25℃;
In dichloromethane at 20℃; General procedure D for synthesis of N-pyrazolyl ureas. General procedure: According to a modified procedure [31], the isocyanate (1-1.7 eq) was added to a stirred solution of the 5-aminopyrazole (1 eq) in CH2Cl2(1-3 mL). The mixture was stirred at rt for the given time and then solvent was evaporated in vacuo to give the crude product.
  • 52
  • [ 51549-32-7 ]
  • [ 86-84-0 ]
  • 1-{9-[4-(<i>tert</i>-butyl-dimethyl-silanyloxy)-5-(<i>tert</i>-butyl-dimethyl-silanyloxymethyl)-tetrahydro-furan-2-yl]-9<i>H</i>-purin-6-yl}-3-naphthalen-1-yl-urea [ No CAS ]
YieldReaction ConditionsOperation in experiment
93.1% With triethylamine In N,N-dimethyl-formamide at 20℃; for 8h; Inert atmosphere;
54% In acetonitrile at 60℃; for 6h;
  • 53
  • [ 78183-55-8 ]
  • [ 86-84-0 ]
  • (10aS)-2-(naphthalen-1-yl)-10,10a-dihydroimidazo[1,5-b]isoquinoline-1,3(2H,5H)-dione [ No CAS ]
  • 54
  • [ 78183-55-8 ]
  • [ 86-84-0 ]
  • methyl (3S)-N-(naphthalen-1-yl)carbamoyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate [ No CAS ]
  • 55
  • [ 3535-88-4 ]
  • [ 86-84-0 ]
  • N-(5-tert-butyl-2-methoxyphenyl)-N'-(1-naphthyl)thiourea [ No CAS ]
YieldReaction ConditionsOperation in experiment
48% In toluene; at 20℃; for 8h;Product distribution / selectivity; C3. General Method of Thiourea Formation by Reaction with a Thioisocyanate ; [] N-(5-tert-Butyl-2-methoxyphenyl)-N'-(1-naphthyl)thiourea: To a solution of <strong>[3535-88-4]5-tert-butyl-2-methoxyaniline</strong> (0.372 g, 2.07 mmol) in toluene (5 mL) was added 1-naphthyl thioisocyanate (0.384 g, 2.07 mmol) and the resulting mixture was allowed to stir at room temp. for 8 h to produce a precipitate. The solids were separated and sequentially washed with toluene and hexane to give the desired product as an off-white pwoder (0.364 g, 48%): mp 158-160 C; 1H-NMR (DMSO-d6) δ 1.31 (s, 9H), 3.59 (s, 3H), 6.74 (d, J=8.46 Hz, 1H), 7.13 (dd, J=2.21, 8.46 Hz, 1H), 7.53-7.62 (m, 4H), 7.88-7.95 (m, 4H), 8.06-8.08 (m, 1H), 8.09 (br s, 1H); FAB-MS m/z 365 ((M+H)+).
  • 56
  • [ 454-81-9 ]
  • [ 86-84-0 ]
  • [ 160383-94-8 ]
YieldReaction ConditionsOperation in experiment
In toluene; EXAMPLE 3 N-(1-naphthyl)-N'-(2-hydroxy-5-(trifluoromethyl)phenyl) urea. <strong>[454-81-9]2-hydroxy-5-(trifluoromethyl)aniline</strong> (0.12 g, 0.7 mmol) in toluene (3 ml) was added to a solution of alpha-naphthyl isocyanate (0.11 g, 0.7 mmol) in toluene (3 ml). The reaction was stirred at RT overnight and the product filtered off. 0.17 g (72%) of the title compound was isolated. M.p. 205-207 C.
  • 57
  • cellulose powder [ No CAS ]
  • [ 95-50-1 ]
  • [ 86-84-0 ]
  • [ 130-00-7 ]
YieldReaction ConditionsOperation in experiment
78% AlCl3; In water; EXAMPLE 41 169 g of naphthyl isocyanate are reacted with 292.6 g of AlCl3 in the manner indicated in Example 1 and the mixture is worked up as follows: The reaction solution, heated to 80 C., is discharged into a mixture of 1,200 ml of water and 20 g of 37% strength HCl, the reaction vessel is rinsed out with 200 ml of o-dichlorobenzene, the mixture is heated to the boil for 6 hours and allowed to settle for about 5 minutes, the organic lower phase is separated off and 10 g of Tonsil and 30 g of cellulose powder are added to this, the solvent, containing water, is distilled off at 90-95 C. (40-50 mm Hg) until the distillate passing over is clear, the solution is filtered through a filter which is resistant to acid, the residue is washed with 50 ml of hot o-dichlorobenzene, the combined filtrates are evaporated to half their volume at 90-95 C. (40-50 mm Hg) and cooled to 20 C., whilst stirring, and the crystalline precipitate is filtered off, washed with a little cold toluene and dried at 85 C. in vacuo. Yield: 132 g of naphthostyril (= 78% of theory); purity: 99.1%. The same result is obtained if equal volumes of 1,2,4-trichlorobenzene or dichlorotoluene (mixture of isomers) are employed instead of o-dichlorobenzene, or if the hydrolysis is carried out for 3 hours at 150 C. in a closed reaction vessel.
  • 58
  • [ 95-50-1 ]
  • [ 86-84-0 ]
  • [ 130-00-7 ]
YieldReaction ConditionsOperation in experiment
80% AlCl3; In (2S)-N-methyl-1-phenylpropan-2-amine hydrate; water; EXAMPLE 40 292.6 g (2.2 mols) of anhydrous AlCl3 are introduced into 500 ml (650 g) of anhydrous o-dichlorobenzene, the suspension is warmed to 160 C., whilst stirring slowly, until the AlCl3 is dissolved and allowed to cool to 150 C., whilst stirring, and a solution of 169 g (1 mol) of 1-naphthyl isocyanate in 420 ml (540 g). of anhydrous o-dichlorobenzene is allowed to run in at 148-153 C. in the course of 30 minutes. The mixture is then cooled to 80 C., the solution is discharged into a mixture of 3,000 g of ice water and 300 g of 37% strength HCl so that the temperature is kept below 30 C., the resulting mixture is stirred for 2 hours at temperatures of below 30 C. and the crystalline precipitate is filtered off, washed with 5 liters of water and dried at 90 C. in vacuo. Yield: 135.7 g of naphthostyril (= 80% of theory) Purity: 96% The same result is obtained if chlorobenzene or chlorotoluene is employed instead of o-dichlorobenzene and the reaction is carried out in a closed reaction vessel. If instead of 292.6 g (2.2 mols), 333 g (2.5 mols) of AlCl3 in 570 ml of o-dichlorobenzene are employed, 134 g (79% of theory) of naphthostyril are obtained with a purity of 96%.
  • 59
  • [ 444289-05-8 ]
  • [ 86-84-0 ]
  • 1-[2-(2,6-DIOXOPIPERIDIN-3-YL)-1-OXO-2,3-DIHYDRO-1H-ISOINDOL-4-YLMETHYL]-3-NAPHTHALEN-1-YL-UREA [ No CAS ]
YieldReaction ConditionsOperation in experiment
56% With triethylamine In tetrahydrofuran at 20℃; for 18h; 5.38 5.38 1-[2-(2,6-DIOXOPIPERIDIN-3-YL)-1-OXO-2,3-DIHYDRO-1H-ISOINDOL-4-YLMETHYL]-3-NAPHTHALEN-1-YL-UREA A heterogeneous mixture of 3-(4-aminomethyl-1-oxo-1,3-dihydroisoindol-2-yl)-piperidine-2,6-dione hydrochloride (0.50 g, 1.6 mmol), 1-naphthyl isocyanate (0.26 g, 1.6 mmol), and triethylamine (4.9 g, 4.9 mmol) in 25 mL THF was stirred under nitrogen at ambient temperature for 18 hours. The solvent was removed under vacuum. The residue was triturated with 3% aqueous HCl (100 mL) for 1 hour and then filtered, and the filter was washed with additional 3% HCl. The resulting solid was dried, triturated with 30 mL refluxing acetone for 1 hour and filtered, and the filter was washed with additional hot acetone. The resulting solid was dried and then triturated with 30 mL refluxing acetonitrile, filtered, and dried, to provide 0.40 g of the product in 56% yield: 1H NMR (DMSO-d6) δ 2.00-2.09 (m, 1H), 2.35-2.42 (m, 1H), 2.57-2.63 (m, 1H), 2.86-2.98 (m, 1H), 4.44 (d, J=17.2 Hz, 1H), 4.46 (d, J=5.8 Hz, 2H), 4.58 (d, J=17.2 Hz, 1H), 5.16 (dd, J=13.1 Hz, J=5.1 Hz, 1H), 7.11 (t, J=5.8 Hz, 1H), 7.09-7.67 (m, 7H), 7.90 (dd, J=6.6 Hz, J=2.9 Hz, 1H), 7.95 (d, J=7.4 Hz, 1H), 8.09 (t, J=9.0 Hz, 1H), 8.66 (s, 1H), 11.03 (s, 1H); 13C NMR (DMSO-d6) δ 22.6, 31.2, 40.0, 46.2, 51.6, 117.0, 121.4, 121.6, 122.4, 125.5, 125.8, 125.9, 128.3, 128.4, 130.4, 131.7, 133.7, 134.9, 135.5, 140.0, 155.7, 168.1, 171.0, 172.8; Anal. calcd for C25H22N4O4: C, 67.86; H, 5.01; N, 12.66. Found: C, 67.64; H, 4.99; N, 12.28.
  • 60
  • [ 2715-70-0 ]
  • [ 86-84-0 ]
  • [ 1093101-38-2 ]
YieldReaction ConditionsOperation in experiment
45% In tetrahydrofuran Reflux;
  • 61
  • [ 75408-89-8 ]
  • [ 86-84-0 ]
  • [ 1195946-37-2 ]
YieldReaction ConditionsOperation in experiment
45% In toluene; for 4h;Reflux; A mixture of l-biphenyl-4-yl-ethanone oxime (80 mg 0.38 mmol)) and 1- naphthylisocyanate (83 mul, 0.58 mol) in toluene (4 ml) was refluxed for 4 h under a nitrogen atmosphere. After removal of the solvent under reduced pressure, the crude reaction mixture was purified by flash chromatography (DCM / hexane from 9:1 to 95:5) to afford 65 mg (45%) of the title compound.1H NMR (CDCl3): delta 8.98 (s, IH), 7.80-8.03 (m, 5H), 7.33-7.80 (m, HH), 2.55 (s, 3H).
  • 62
  • [ 616-91-1 ]
  • [ 86-84-0 ]
  • [ 1262526-83-9 ]
YieldReaction ConditionsOperation in experiment
87% With sodium hydrogencarbonate In tetrahydrofuran; water at 20℃; Inert atmosphere; 5.1.2. General procedure for the preparation of NACC and its analogs (1-17) General procedure: NACC and its seventeen analogs were synthesized through a one-step reaction of an isocyanate with NAC (1.1:1, molar ratio) following a reported procedure with modification (Scheme 1).9 Briefly, an isocyanate (11 mmol) in 10 mL of tetrahydrofuran (THF) was added dropwise through an addition funnel under argon to a solution of NAC (10 mmol) in a saturated NaHCO3 solution (20 mL) at room temperature. After 15 min stirring at room temperature, the mixture was filtered and solid was discarded. THF was removed by a rotary evaporator and the aqueous layer was washed twice with ethyl acetate to remove non-acidic organic by-products. The aqueous solution was then acidified with HCl to pH 1 over ice followed by extraction with ethyl acetate. The combined ethyl acetate extracts were dried over MgSO4, filtered, concentrated, and purified by flash column chromatography (silica gel, EtOAc/hexane, gradient). The purified product was dissolved in acetonitrile and water (1:1, v/v) and dried by lyophilization. Due to the instabilities of compounds 16 and 17 in ethyl acetate, the reaction solutions of compounds 16 and 17 were lyophilized followed by extraction with methanol. The crude products of 16 and 17 were purified by flash column chromatography (silica gel, methanol/methylene dichloride).
  • 63
  • [ 142-84-7 ]
  • [ 86-84-0 ]
  • [ 1265624-25-6 ]
YieldReaction ConditionsOperation in experiment
97% Stage #1: 1-Naphthyl isocyanate With trimethylaluminum; 1,1,1,3,3,3-hexabutyldistannaselenane In 1,4-dioxane; hexane; toluene at 100℃; for 5h; Inert atmosphere; Stage #2: di-n-propylamine In 1,4-dioxane; hexane; toluene at 70℃; for 0.5h; Inert atmosphere; General Procedure for the Synthesis of Selenoureas General procedure: To a flame-dried, argon-purged flask, (Bu3Sn)2Se (660 mg, 1.0 mmol) and toluene (10 mL) were placed. Me3Al solution in hexane (1.0 M,2.2 mL, 2.2 mmol) was added and stirred at 80 °C for 2 h. After cooling to room temperature,1,4-dioxane (10 mL) and isocyanate (1.2 mmol) were added and the mixture was stirred at 100 °C for 2-5 h (See Table 1). After cooling to room temperature, amine (2.0 mmol) was added, and stirred for 0.5 h at 70 °C. After cooling to 0 °C by an ice bath, water (10 mL) was added. The product was extracted with ether (3 times). The organic layers were combined, washed with brine (3 times), driedover MgSO4, and evaporated in vacuo. Purification by silica gel column chromatography (eluent:hexane-ethyl acetate) gave pure selenourea.
  • 64
  • [ 75-31-0 ]
  • [ 86-84-0 ]
  • [ 1265624-23-4 ]
YieldReaction ConditionsOperation in experiment
96% Stage #1: 1-Naphthyl isocyanate With trimethylaluminum; 1,1,1,3,3,3-hexabutyldistannaselenane In 1,4-dioxane; hexane; toluene at 100℃; for 5h; Inert atmosphere; Stage #2: isopropylamine In 1,4-dioxane; hexane; toluene at 70℃; for 0.5h; Inert atmosphere; General Procedure for the Synthesis of Selenoureas General procedure: To a flame-dried, argon-purged flask, (Bu3Sn)2Se (660 mg, 1.0 mmol) and toluene (10 mL) were placed. Me3Al solution in hexane (1.0 M,2.2 mL, 2.2 mmol) was added and stirred at 80 °C for 2 h. After cooling to room temperature,1,4-dioxane (10 mL) and isocyanate (1.2 mmol) were added and the mixture was stirred at 100 °C for 2-5 h (See Table 1). After cooling to room temperature, amine (2.0 mmol) was added, and stirred for 0.5 h at 70 °C. After cooling to 0 °C by an ice bath, water (10 mL) was added. The product was extracted with ether (3 times). The organic layers were combined, washed with brine (3 times), driedover MgSO4, and evaporated in vacuo. Purification by silica gel column chromatography (eluent:hexane-ethyl acetate) gave pure selenourea.
  • 65
  • [ 86-84-0 ]
  • [ 912676-30-3 ]
YieldReaction ConditionsOperation in experiment
90% With trimethylaluminum; 1,1,1,3,3,3-hexabutyldistannaselenane In 1,4-dioxane; hexane; toluene at 100℃; for 5h; Inert atmosphere; General Procedure for the Synthesis of Isoselenocyanates General procedure: To a flame-dried, argon-purged flask, (Bu3Sn)2Se (660 mg, 1.0 mmol) and toluene (10 mL) were placed. Me3Al solution in hexane (1.0 M, 2.2 mL, 2.2 mmol) was added and stirred at 80 °C for 2 h. After cooling to room temperature, 1,4-dioxane (10 mL) and isocyanate (1.2 mmol) were added and the mixture was stirred at 100 °C for 2-5 h. After cooling to 0 °C by an ice bath, water (10 mL) was added. The product was extracted with ether (three times). The organic layers were combined, washed with brine (three times), dried over MgSO4, and evaporated in vacuo. Purification by silica gel column chromatography gave pure isoselenocyanates.
  • 67
  • [ 589-29-7 ]
  • [ 86-84-0 ]
  • [ 1310809-33-6 ]
YieldReaction ConditionsOperation in experiment
56% With dmap In N,N-dimethyl-formamide at 20℃; for 12h;
56% With dmap In N,N-dimethyl-formamide at 20℃; for 12h; 4-(Hydroxymethyl)benzyl naphthalen-1-ylcarbamate (7) 4-(Hydroxymethyl)benzyl naphthalen-1-ylcarbamate (7) To a solution of 1-isocyanatonaphthalene (1.69 g, 10 mmol) and 1,4-phenylene-dimethanol (4.14 g, 30 mmol) in anhydrous DMF was added DMAP (0.06 g, 0.5 mmol). The resulting mixture was stirred at room temperature for 12 h. The solvent was removed in vacuo to give a solid, which was recrystallized using ethyl acetate to produce 7 (1.72 g, 5.6 mmol) as a white solid in 56% yield: m.p.: 158-159° C.; IR (thin film): 3325, 1691, 1542, 1420, 1245, 1237 cm-1; 1H NMR (500 MHz, CDCl3): 6 1H NMR (500 MHz, CDCl3) δ 7.95-7.83 (m, 3H), 7.68 (d, J=8.2 Hz, 1H), 7.58-7.47 (m, 4H), 7.44-7.35 (m, 3H), 5.27 (s, 2H), 4.73 (d, J=5.8 Hz, 2H), 1.70 (t, J=6.0 Hz, 1H) ppm; 13C NMR (75 MHz, CDCl3): δ 154.43, 141.33, 140.53, 136.51, 135.70, 134.28, 132.55, 128.98, 128.90, 127.44, 127.41, 126.49, 126.24, 126.02, 125.35, 120.61, 67.25, 65.24 ppm. HRMS (m/z): [M+Na]+ calcd. for C19H17NNaO3, 330.1100; found, 330.1095.
  • 68
  • [ 82560-12-1 ]
  • [ 86-84-0 ]
  • [ 1351667-17-8 ]
YieldReaction ConditionsOperation in experiment
58% In toluene for 26h; Inert atmosphere; Reflux; 1-(3-tert-Butyl-1H-pyrazol-5-yl)-3-(naphthalen-1-yl)urea (39a) General procedure: To a RB flask containing a solution of 5-tert-butyl-3-amino-2H-pyrazole, 38, (695.6 mg, 5 mmol) in toluene (25 mL) under nitrogen was added 1-isocyanatonaphthalene (0.72 mL, 5 mmol). The flask was fitted with a reflux condenser, and the mixture was refluxed for 26 h. The reaction mixture was cooled to room temperature and filtered. The filtrate was concentrated and purified by silica flash column using 97:3 DCM:MeOH to give 888.3 mg (58%) of 39a. 1H NMR (400 MHz, CDCl 3) δ 10.53 (v br s, 1H), 9.73 (s, 1H), 8.18-8.09 (m, 2H), 8.03 (s, 1H), 7.83-7.80 (m, 1H), 7.59 (d, J = 8.2 Hz, 1H), 7.46-7.41 (m, 3H), 5.69 (s, 1H), 1.27 (s, 9H). MS m/z (APCI+) Found (M+H): 309.3.
  • 69
  • [ 593-71-5 ]
  • [ 86-84-0 ]
  • [ 832-89-3 ]
YieldReaction ConditionsOperation in experiment
92% With methyllithium lithium bromide In diethyl ether at -78℃;
92% With methyllithium; lithium bromide In diethyl ether at -78℃; for 0.5h; chemoselective reaction; Chemoselective Addition of Lithium Carbenoids to Isocyanates; General Procedure 1 (GP1) General procedure: To a cooled (-78°C) solution of isocyanate (1.0 equiv) in dry Et2O (1 M concentration) was added the dihalomethane derivative (1.5 equiv). After 2 min, an ethereal solution of 1.5 M MeLi-LiBr (1.25equiv) was added dropwise over 5 min. The resulting solution was stirred for the appropriate time (see Table 1 and Scheme 2) at that temperature. Sat. aq NH4Cl was added (2 mL/mmol substrate) and the cooling bath was removed, the mixture was stirred till it reached r.t., and then it was extracted with additional Et2O (2 × 5 mL) and washed with water (5 mL) and brine (10 mL). The organic phase was dried (anhyd Na2SO4), filtered, and the solvent removed under reduced pressure to give pure samples of haloacetamides.
  • 71
  • [ 4488-22-6 ]
  • [ 86-84-0 ]
  • C38H28ClN3O [ No CAS ]
  • C31H23N3O [ No CAS ]
  • 72
  • [ 75-09-2 ]
  • [ 86-84-0 ]
  • 2,2-dichloro-N-(naphthalen-1-yl)acetamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
85% With 2,2,6,6-tetramethyl-piperidine; methyllithium; lithium bromide In tetrahydrofuran at -78℃; for 1h; chemoselective reaction; Chemoselective Addition of Lithium Polyhalocarbenoids to Isocyanates; General Procedure 3 General procedure: A 1.5 M MeLi-LiBr solution (3.0 mL, 4.5 mmol, 4.5 equiv) was added dropwise to a precooled solution of 2,2,6,6-tetramethylpiperidine (0.77 mL, 636 mg, 4.5 mmol, 4.5 equiv) in THF (4 mL) at 0°C. The generated LTMP was transferred to a cooled (-78°C) solution of the isocyanate (1.0 equiv) and dihalomethane (5.0 equiv) in dry THF (1 M concentration) over 5 min. The resulting solution was stirred for 1 h at this temperature, and then sat. aq NH4Cl was added (2 mL/mmol substrate). After removal of the cooling bath, the mixture was stirred until it reached r.t. and then extracted with additional Et2O (2 × 5 mL) and washed with 3 M HCl and brine. The organic phase was dried (anhyd Na2SO4), filtered and, after removal of the solvent under reduced pressure, the so-obtained crude mixture was subjected to chromatography (silica gel) to afford pure dihaloamides.
  • 73
  • [ 875-79-6 ]
  • [ 86-84-0 ]
  • 1,2-dimethyl-N-(naphthalen-1-yl)-1H-indole-3-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
78% With dimethylaluminum chloride In hexane; dichloromethane at 0 - 20℃; for 3h; 3.11. Typical procedure for the carbamoylation of indoles (entry 6 in Table 4) General procedure: To a stirred mixture of indole 1a (d 1.05; 125 μL, 1.00 mmol), Me2AlCl (1.0 M in hexane; 1.0 mL, 1.0 mmol), and dichloromethane (1.0 mL) was added dropwise a solution of naphthalen-1-yl isocyanate (d 1.18; 172 μL, 1.20 mmol) in dichloromethane (2.0 mL) at 0 °C, and the mixture was stirred at room temperature for 3 h. The reaction was quenched by the addition of saturated aqueous NH4Cl and the aqueous layer was extracted with chloroform. The combined organic layer was dried over MgSO4 and evaporated to leave a residue, which was purified by crystallization from dichloromethane-hexane to give amide 13d as crystals (243 mg,81%). The carbamoylation of the other indoles, as well as that with the other isocyanates, were conducted by a similar procedure. The crude product was purified by the indicated method. See Tables 4 and 5 for the reaction conditions and product yields.
  • 74
  • [ 24835-08-3 ]
  • [ 86-84-0 ]
  • N-[(2-nitrophenyl)methyl]-N'-(1-naphthyl)urea [ No CAS ]
  • 75
  • C9H11BrN2O3 [ No CAS ]
  • [ 86-84-0 ]
  • [ 444932-31-4 ]
  • C20H18(2)HN3O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: tetrahydrofuran; methanol / 1 h 2: palladium on activated charcoal; deuterium / N,N-dimethyl-formamide / 30.5 h / 20 °C
  • 76
  • [ 169616-29-9 ]
  • [ 86-84-0 ]
  • 7-benzyl-1-(naphthalene-1-yl)-1H-purine-2,6(3H,7H)-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% Stage #1: ethyl 4-amino-1-benzyl-1H-imidazole-5-carboxylate; 1-Naphthyl isocyanate In tetrahydrofuran for 7h; Reflux; Stage #2: With potassium <i>tert</i>-butylate In tetrahydrofuran; N,N-dimethyl-formamide for 12h; Reflux;
  • 77
  • [ 169616-29-9 ]
  • [ 86-84-0 ]
  • 7-benzyl-3-methyl-1-(naphthalene-1-yl)-1H-purine-2,6(3H,7H)-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: tetrahydrofuran / 7 h / Reflux 1.2: 12 h / Reflux 2.1: potassium <i>tert</i>-butylate / tetrahydrofuran / 2 h / Reflux
  • 78
  • [ 6346-09-4 ]
  • [ 86-84-0 ]
  • 1-(4,4-diethoxybutyl)-3-(naphthalen-1-yl)urea [ No CAS ]
YieldReaction ConditionsOperation in experiment
88% In benzene; at 20℃; for 12h; To 0.95 g 1-isocyanatonaphthalene (5.62 mmol) dissolved in 20 cm3 of dry benzene 0.90 g 4,4-diethoxybutan-1-amine (5.59 mmol) was added. The mixture was stirred at room temperature for 12 h. The precipitate was filtered off,washed with 10 cm3 benzene, and dried in vacuum(0.01 torr, 4 h, r.t.) to give 6 as white solid. Yield 1.63 g(88%); m.p.: 121-122 C (from ethanol); 1H NMR[600 MHz, (CD3)2SO]: d = 1.11 (6H, t, J = 6.86 Hz,CH3), 1.48-1.52 (2H, m, CH2), 1.56-1.60 (2H, m, CH2),3.14-3.17 (2H, m, CH2), 3.42-3.47 (2H, m, CH2),3.55-3.60 (2H, m, CH2), 4.50 (1H, t, J = 5.49 Hz, CH),6.56 (1H, t, J = 5.48 Hz, NH), 7.41 (1H, t, J = 7.96 Hz,CHAr), 7.49-7.55 (3H, m, CHAr), 7.88 (1H, d,J = 8.23 Hz, CHAr), 7.99 (1H, d, J = 7.68 Hz, CHAr),8.08 (1H, d, J = 8.23 Hz, CHAr), 8.44 (1H, s, NH) ppm;13C NMR [150 MHz, (CD3)2SO]: d = 15.8, 25.6, 31.4,39.5, 61.1, 102.6, 116.9, 121.8, 122.4, 125.8, 126.0, 126.2,126.4, 128.8, 134.2, 135.7, 156.1 ppm; MS (MALDITOF):m/z = 353 ([M+Na]+).
  • 80
  • [ 98-32-8 ]
  • [ 86-84-0 ]
  • 4-hydroxy-3-(3-(naphthalen-1-yl)ureido)benzenesulfonamide [ No CAS ]
  • 81
  • [ 23144-52-7 ]
  • [ 86-84-0 ]
  • C19H24ClNO2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
15.6 g With N-ethyl-N,N-diisopropylamine In dichloromethane at 25℃; for 5h; Inert atmosphere; 7.1 Step 1: Synthesis of Intermediate O In a three-port reactor equipped with a thermometer, 14.9 g (90.48 mmol) of 8-chloro-1-n-octanol and 150 mL of dichloromethane were placed under a nitrogen gas stream to obtain a homogeneous solution. At this time, 13.9 g (82.16 mmol) of 1-naphthyl isocyanic acid was added. Subsequently, 21.2 g (164.02 mmol) of N,N-diisopropylethylamine was added. The whole was stirred at 25 ° C for 5 hours. After completion of the reaction, 500 mL of a saturated saline solution was added to the reaction mixture, and the mixture was extracted twice with ethyl acetate (500 mL). The organic layer was collected, dried over anhydrous sodium sulfate and filtered over sodium sulfate. After removing the solvent from the filtrate by a rotary evaporator, the residue obtained was purified by silica gel column chromatography (ethyl acetate:hexane = 20:80 (volume ratio)) to obtain 15.6 g of a white solid. Intermediate product O. The yield was 57.1 mol%.
  • 82
  • C10H14N6 [ No CAS ]
  • [ 86-84-0 ]
  • 4-((1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)-N-(naphthalen-1-yl)piperidine-1-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
76% With N-ethyl-N,N-diisopropylamine In dichloromethane at 0℃; for 6h; 4.2.4. Synthesis of compounds 6a-s General procedure: To a solution of intermediate 4a (1 mmol) and DIEA (1.1 mmol)in dichloromethane (10 ml), a solution of R1NCO or R1NCS (1.1 eq) indichloromethane (2 ml) was added dropwise at 0 C for 6 h. Uponcompletion removing the solvent under reduced pressure, thecrude product was purified by flash chromatography on silica gel,eluting with dichloromethane/methanol (5%), yield 80e95%.
  • 83
  • 1-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-piperidin-4-ylamine [ No CAS ]
  • [ 86-84-0 ]
  • 1-(1-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl)-3-(naphthalen-1-yl)urea [ No CAS ]
YieldReaction ConditionsOperation in experiment
76% With N-ethyl-N,N-diisopropylamine In dichloromethane at 0℃; for 6h; 4.2.8. Synthesis of compounds 8a-k To a solution of intermediate 4b (1 mmol) and DIEA (1.1 mmol)in dichloromethane (10 ml), a solution of R1NCO (1.1 eq) indichloromethane (2 ml) was added dropwise at 0 C for 6 h. Uponcompletion removing the solvent under reduced pressure, the crude product was purified by flash chromatography on silica gel,eluting with dichloromethane/methanol (5%), yield 80e95%.
  • 84
  • [ 2740-88-7 ]
  • [ 86-84-0 ]
  • 4-(4-fluorobenzyl)-2-(naphthalen-1-yl)-1,2,4-thiadiazolidine-3,5-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: thionyl chloride / tetrahydrofuran / 0 - 20 °C 2: air / tetrahydrofuran / 0.5 h
  • 85
  • [ 2740-88-7 ]
  • [ 86-84-0 ]
  • C19H13Cl2FN2OS [ No CAS ]
YieldReaction ConditionsOperation in experiment
With thionyl chloride In tetrahydrofuran at 0 - 20℃;
Same Skeleton Products
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