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CAS No. : | 6284-80-6 | MDL No. : | MFCD00013262 |
Formula : | C15H12O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WFSMJMTYIMFHPV-UHFFFAOYSA-N |
M.W : | 224.25 | Pubchem ID : | 94852 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.13 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 66.27 |
TPSA : | 37.3 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.49 cm/s |
Log Po/w (iLOGP) : | 1.76 |
Log Po/w (XLOGP3) : | 3.07 |
Log Po/w (WLOGP) : | 3.27 |
Log Po/w (MLOGP) : | 3.01 |
Log Po/w (SILICOS-IT) : | 3.28 |
Consensus Log Po/w : | 2.88 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.85 |
Log S (ESOL) : | -3.55 |
Solubility : | 0.0625 mg/ml ; 0.000279 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.52 |
Solubility : | 0.0677 mg/ml ; 0.000302 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.74 |
Solubility : | 0.00407 mg/ml ; 0.0000182 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.21 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 | UN#: | |
Hazard Statements: | H315-H319-H335 | Packing Group: | |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sulfuric acid |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With ethanol; benzene zuletzt Behandeln bei Siedetemperatur, und Erhitzen des nach der Hydrolyse (wss. Kalilauge) erhaltenen Reaktionsprodukts auf 200grad; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With soda lime durch Destillation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With thionyl chloride at 100℃; | ||
With thionyl chloride at 50 - 60℃; | ||
With thionyl chloride In benzene for 4h; Reflux; |
With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 20℃; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With phosphorus pentachloride man behandelt das Reaktionsprodukt in Benzol mit Ammoniak; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With ethanol; sodium ethanolate; ethyl bromoacetate Kochen des Reaktionsproduktes mit Natronlauge; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With isopropyl alcohol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
(i) SOCl2, (ii) /BRN= 2212803/; Multistep reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
(i) SOCl2, (ii) /BRN= 2216979/, (iii) NaOH; Multistep reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
(i) SOCl2, (ii) /BRN= 2805204/, aq. NaOH; Multistep reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
(i) SOCl2, (ii) /BRN= 2937809/; Multistep reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
(i) SOCl2, (ii) /BRN= 2978210/, (iii) NaOH; Multistep reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
(i) SOCl2, (ii) /BRN= 4002345/; Multistep reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | With hydrogenchloride In 1,4-dioxane at 80℃; for 1.5h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 31% 2: 10% | With methanol Irradiation; 1) ether, 10 h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogen In ethyl acetate Yield given; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With hydrogenchloride; borane-THF In tetrahydrofuran 1.) 2 h; 2.) 20 min; | |
47% | With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃; for 2h; | 2-3 <2-3> Preparation of 2-(9H-fluoren-9-yl)-ethanol <2-3> Preparation of 2-(9H-fluoren-9-yl)-ethanol 200 mg (0.89 mmol) of (9H-fluoren-9-yl)acetic acid was dissolved in 9 mL of tetrahydrofuran, and then 101 mg (2.67 mmol) of lithium aluminum hydride was added at 0° C. and stirred at room temperature for 2 hours. Water was slowly added to quench the reaction, and when a gel was formed by adding ethyl acetate, the celite was filtered. Then, the residue was dissolved again in 20 mL of ethyl acetate and the organic layer was washed with distilled water three times. The organic layer was dried with anhydrous sodium sulfate and filtered, and the filtrate was concentrated under reduced pressure. The obtained residue was purified by silica column chromatography (ethyl acetate:hexane=1:3) to give 88 mg of a white solid compound (yield: 47%). 1H NMR (300 MHz, CDCl3) δ 1.16 (br s, 1H), 2.26-2.33 (m, 2H), 3.55-2.63 (m, 2H), 4.10-4.14 (t, 1H), 7.24-7.39 (m, 4H), 7.52-7.54 (d, 1H, J=7.2 Hz), 7.74-7.77 (d, 1H, J=7.2 Hz) |
47% | With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃; for 2h; | 2-3 <2-3> Preparation of 2-(9H-fluoren-9-yl)-ethanol <2-3> Preparation of 2-(9H-fluoren-9-yl)-ethanol 200 mg (0.89 mmol) of (9H-fluoren-9-yl)acetic acid was dissolved in 9 mL of tetrahydrofuran, and then 101 mg (2.67 mmol) of lithium aluminum hydride was added at 0 °C and stirred at room temperature for 2 hours, Water was slowly added to quench the reaction, and when a gel was formed by adding ethyl acetate, the celite was filtered. Then, the residue was dissolved again in 20 mL of ethyl acetate and the organic layer was washed with distilled water three times. The organic layer was dried with anhydrous sodium sulfate and filtered, and the filtrate was concentrated under reduced pressure. The obtained residue was purified by silica column chromatography (ethyl acetate:hexane=1:3) to give 88 mg of a white solid compound (yield: 47%). 1 H NMR(300 MHz, CDCl3) δ 1.16(brs, 1 H), 2.26-2.33(m, 2H), 3.55-2.63(m, 2H), 4.10-4.14(t, 1H), 7.24-7.39(m, 4H), 7.52-7.54(d, 1 H, J = 7.2 Hz), 7.74-7.77(d, 1H, J = 7.2 Hz) MS (m/e, M+): 210 |
With diborane In tetrahydrofuran 1.) 0 deg C, 30 min, 2.) RT, overnight; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
77% | With hydrogenchloride; N-chloro-succinimide In acetonitrile for 0.0833333h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 3% 2: 8% 3: 13% 4: 10% | In acetonitrile for 14h; Ambient temperature; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 8% 2: 19% 3: 13% 4: 3% | With acridine In acetonitrile for 14h; Ambient temperature; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multistep reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65.6% | With pyridine; dicyclohexyl-carbodiimide at 4℃; for 12h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
at 180℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With lithium hydroxide 2.) MeOH; Multistep reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 4-methyl-morpholine; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20℃; for 14h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With dmap; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide In dichloromethane at 20℃; for 15h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 4-methyl-morpholine; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate In dichloromethane at 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: diborane / tetrahydrofuran / 1.) 0 deg C, 30 min, 2.) RT, overnight 2: triphenylphosphine, diisopropyl azodicarboxylate / tetrahydrofuran / 0.5 h / Ambient temperature 3: NaOH / methanol / 12 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: diborane / tetrahydrofuran / 1.) 0 deg C, 30 min, 2.) RT, overnight 2: triphenylphosphine, diisopropyl azodicarboxylate / tetrahydrofuran / 0.5 h / Ambient temperature 3: NaOH / methanol / 12 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: diborane / tetrahydrofuran / 1.) 0 deg C, 30 min, 2.) RT, overnight 2: triphenylphosphine, diisopropyl azodicarboxylate / tetrahydrofuran / 0.5 h / Ambient temperature 3: NaOH / methanol / 12 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: diborane / tetrahydrofuran / 1.) 0 deg C, 30 min, 2.) RT, overnight 2: triphenylphosphine, diisopropyl azodicarboxylate / tetrahydrofuran / 0.5 h / Ambient temperature |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: diborane / tetrahydrofuran / 1.) 0 deg C, 30 min, 2.) RT, overnight 2: triphenylphosphine, diisopropyl azodicarboxylate / tetrahydrofuran / 0.5 h / Ambient temperature |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: diborane / tetrahydrofuran / 1.) 0 deg C, 30 min, 2.) RT, overnight 2: triphenylphosphine, diisopropyl azodicarboxylate / tetrahydrofuran / 0.5 h / Ambient temperature |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: 1.) NaH / 1.) THF, RT, 1 h, 2.) THF, a) RT, 1 h, b) reflux, 2 h 2: 5M aq. NaOH / ethanol / Heating 3: H2 / 5percent Pd/C / ethyl acetate | ||
Multi-step reaction with 3 steps 1: 1.) NaH / 1.) THF, RT, 1 h, 2.) THF, a) RT, 1 h, b) reflux, 2 h 2: 99 percent / H2 / 5percent Pd/C / ethyl acetate / 3 h / 2068.6 - 2327.2 Torr 3: 90 percent / 5M aq. NaOH / ethanol / 1 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 5M aq. NaOH / ethanol / Heating 2: H2 / 5percent Pd/C / ethyl acetate | ||
Multi-step reaction with 2 steps 1: 99 percent / H2 / 5percent Pd/C / ethyl acetate / 3 h / 2068.6 - 2327.2 Torr 2: 90 percent / 5M aq. NaOH / ethanol / 1 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 95 percent / 1.) BH3*THF; 2.) conc. HCl / tetrahydrofuran / 1.) 2 h; 2.) 20 min 2: 65 percent / NCS, conc. HCl / acetonitrile / Heating | ||
Multi-step reaction with 2 steps 1: 77 percent / NCS, conc. HCl / acetonitrile / 0.08 h / Heating 2: 91 percent / 1.) trimethylborate, BH3*Me2S; 2.) MeOH / tetrahydrofuran / Ambient temperature; 1.) 3.5 h; 2.) 2 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 2: ethanol; benzene / zuletzt Behandeln bei Siedetemperatur, und Erhitzen des nach der Hydrolyse (wss. Kalilauge) erhaltenen Reaktionsprodukts auf 200grad |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: potassium ethylate; alcohol; diethyl ether 2: bromoacetic acid ethyl ester; sodium ethylate; alcohol / Kochen des Reaktionsproduktes mit Natronlauge |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: (i) SOCl2, (ii) /BRN= 4024410/, aq. NaOH 2: sodium hydroxide / ethanol 3: (i) ClCO2Et, Et3N, (ii) /BRN= 1700746/ 4: potassium hydroxide / ethanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: (i) SOCl2, (ii) /BRN= 4024410/, aq. NaOH 2: sodium hydroxide / ethanol 3: (i) ClCO2Et, Et3N, (ii) /BRN= 1700746/ |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: (i) SOCl2, (ii) /BRN= 4024410/, aq. NaOH 2: sodium hydroxide / ethanol 3: sodium hydroxide |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: (i) SOCl2, (ii) /BRN= 4002345/ 2: sodium dichromate; acetic acid |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: (i) SOCl2, (ii) /BRN= 4024410/, aq. NaOH 2: sodium hydroxide / ethanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: (i) SOCl2, (ii) /BRN= 6318528/ 2: sodium hydroxide / ethanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: (i) SOCl2, (ii) /BRN= 6318528/ 2: sodium hydroxide / ethanol 3: hydrogen / palladium on activated charcoal / acetic acid |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: (i) SOCl2, (ii) /BRN= 6317759/ 2: (i) ClCO2Et, Et3N, (ii) /BRN= 1720836/ 3: potassium hydroxide / ethanol | ||
Multi-step reaction with 4 steps 1: (i) SOCl2, (ii) /BRN= 4002345/ 2: sodium dichromate; acetic acid 3: (i) ClCO2Et, Et3N, (ii) /BRN= 1720836/ 4: potassium hydroxide / ethanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: (i) SOCl2, (ii) /BRN= 6317759/ 2: (i) ClCO2Et, Et3N, (ii) /BRN= 1720836/ | ||
Multi-step reaction with 3 steps 1: (i) SOCl2, (ii) /BRN= 4002345/ 2: sodium dichromate; acetic acid 3: (i) ClCO2Et, Et3N, (ii) /BRN= 1720836/ |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
36% | With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine In N,N-dimethyl-formamide at 20℃; | 123 Example 123:; EPO 123To a N, N-dimethyl-formamide solution (6 ml_) of 103d (133 mg, 0.532 mmol) was added (9H-fluoren- 9-yl)-acetic acid (149 mg, 0.665 mmol), EDC (255 mg, 1.33 mmol), triethylamine (322 mg, 3.19 mmol) and 4-(dimethylamino)pyridine (16 mg, 0.13 mmol). The mixture was stirred at room temperature overnight. DMF was evaporated. The residue was dissolved in ethyl acetate (40 ml_). The ethyl acetate solution was washed with water (20 ml_), cold 1 M HCI (20 ml_), cold saturated sodium bicarbonate (20 ml_) and brine (20 ml_), dried with Na2SO4 and concentrated. After column chromatography (10-30% ethyl acetate in hexane), the title compound was obtained in 36% yield. 1H NMR (DMSO- d6): δ 11.16 (1 H, s), 8.56 (1 H, s), 7.82 (1 H, t, J=6.8Hz), 7.49 (1 H, d, J=7.3Hz), 7.40 (1 H, dd, J=8.6, 5.5Hz), 7.36-7.26 (3H, m), 7.21 (1 H, t, J=7.6Hz), 7.09 (1 H, dd, J=10.1 , 2.3Hz), 6.98 (1 H, t, J=7.3Hz), 6.22 (1 H, s), 4.88-4.80 (1 H, m), 4.32-4.29 (1 H, m), 4.13 (2H, q, J=7.1 Hz), 3.20 (1 H, dd, J=15.1 , 5.5Hz), 3.07 (1 H, dd, J=14.6, 9.6Hz), 2.53 (2H, d, J=7.3Hz), 1.15 (3H, t, J=7.1Hz). LCMS (APCI): 457.1 (M+H+). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
40% | With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine In N,N-dimethyl-formamide at 20℃; for 72h; | 27 A solution of 9-fluoreneacetic acid (126 mg, 0.56 mmoles) and benzoic acid N'-isopropyl-hydrazide (100 mg, 0.56 mmoles) in DMF (5 mL) was treated with triethylamine (0.23 mL, 1.68 mmol), HOBT (91 mg, 0.67 mmoles) and EDCI (129 mg, 0.67 mmol) at room temperature for 72 h. The reaction mixture was partitioned between water and dichloromethane. The organic layer was washed with water and brine, then dried over sodium sulfate, filtered and concentrated. The crude was absorbed on silica and purified on a silica gel column with a 10-30% ethyl acetate/hexanes gradient to afford the product as a solid (87 mg, 40%). LC-MS m/e 385.19 (M+H+) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75% | With benzotriazol-1-ol; diisopropyl-carbodiimide In N,N-dimethyl-formamide at 20℃; for 24h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94% | With 4-methyl-morpholine; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In N,N-dimethyl-formamide at 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | Stage #1: (9H-fluoren-9-yl)-acetic acid With N,N'-dimethylbenzylamine; isobutyl chloroformate In ethyl acetate at -15℃; Stage #2: methylamine In ethyl acetate at 20℃; for 1h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: (9H-fluoren-9-yl)-acetic acid; C60H69ClN5O10Pol With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide for 3h; solid phase reaction; Stage #2: With triethylsilane; water; trifluoroacetic acid |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | With trifluoroacetic acid; trifluoroacetic anhydride In dichloromethane at 60℃; for 8.5h; Sealed tube; | 4.5. Synthesis 9H-fluoren-9-ylacetic acid 12 o-Phenylbenzylidene malonic acid 5a (0.35 mmol, 100 mg) was stirred at 60 °C in CH2Cl2 (5 mL) in a sealed tube with 70 equiv of TFA (24.5 mmol, 1.9 mL) and 70 equiv of TFAA (24.5 mmol, 3.4 mL) during 8.5 h. After evaporation under vacuum, the crude material was purified by flash chromatography (CH2Cl2/MeOH, 100→80/0→20) to give a colourless solid (47 mg, 60%). Spectral data (1H NMR) are in agreement with those found in the literature.19 R.R. Goehring, Org. Prep. Proced. Int. 26 (1994), pp. 476-478. Full Text via CrossRef19 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: ammonium acetate / ethanol / 0.5 h / Reflux 1.2: 20 °C 2.1: trifluoroacetic acid; trifluoroacetic anhydride / dichloromethane / 8.5 h / 60 °C / Sealed tube |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | Stage #1: (9H-fluoren-9-yl)-acetic acid With 1-hydroxy-7-aza-benzotriazole; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20℃; for 0.5h; Stage #2: 4-[3-(piperidin-1-yl)propyl]piperazine In dichloromethane at 20℃; for 48h; Stage #3: With hydrogenchloride In water | A mixture of fluoren-9-acetic acid (0.67 g, 3.0 mmol), HOAt (0.42 g, 3.0 mmol), EDAC (0.58 mg, 3.0 mmol) and DCM (20 mL) was stirred at RT for 30 min. 1-(3- Piperidinopropyl)piperazine (0.50 g, 2.4 mmol) was added and the mixture was stirred at RT for 2 days. DCM (25 mL) was added and the mixture was washed with H2O (3 x 25 mL). The organic phase was evaporated to dryness and then dissolved in a mixture of 1 N HCI (10 mL) and H2O (75 mL). The aqueous solution was washed with diethyl ether (2 x 50 mL), made alkaline with a 4 N NaOH solution and extracted with EtOAc (2 x 50 mL). The combined organic extracts were dried (MgSO4) and the solvent was evaporated to give an oily residue. A 0.2 N HCI solution was added until dissolution and then the volatiles were evaporated. The residue was re-evaporated with CH3CN to give a solid which was stirred with a small portion of CH3CN. The solid was isolated and dried to give 0.75 g (65 %) of A18B12. Mp. 263-265 0C. 1H NMR (400 MHz, DMSO-Cf6) δ 1.30-1.46 (m, 1 H), 1.65-1.88 (m, 5H), 2.15-2.28 (m, 2H), 2.78-3.63 (m, 16H), 3.99-4.10 (m, 1 H), 4.43 (t, J = 7.5 Hz, 1 H), 4.56-4.69 (m, 1 H), 7.29-7.34 (m, 2H), 7.39 (t, J = 7.5 Hz, 2H), 7.59-7.61 (m, 2H), 7.88 (d, J = 7.5 Hz, 2H), 10.6 (brs, 1 H), 11.5 (brs, 1 H). MA (C27H35N3O, 2HCI, H2O) C1H1N; C: CaIc: 63.77; Found: 63.28. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
59% | With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine In dichloromethane at 0 - 20℃; for 24h; | 23 Preparation of 2-(9H-fluoren-9-yl)-N-(1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide (Compound 23) Example 23 Preparation of 2-(9H-fluoren-9-yl)-N-(1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide (Compound 23) 100 mg (0.28 mmol) of the compound obtained in Preparation Example <1-3> was dissolved in 3 mL of methylene chloride, and then 80 mg (0.42 mmol) of 1-[3-(dimethylamino)propyl]-3-ethylcarbodiimide (EDC), 18 mg (0.14 mmol) of 1-hydroxybenzotriazole (HOBt), 116 μl (0.84 mmol) of triethylamine, and 94 mg (0.42 mmol) of 9-fluoreneacetic acid were added at 0° C. and stirred at room temperature for 24 hours. The solvent was removed under reduced pressure, the residue was dissolved again in 50 mL of methylene chloride, and then the organic layer was washed with distilled water three times. The organic layer was dried with anhydrous sodium sulfate and filtered, and the residue obtained by concentrating the filtrate under reduced pressure was purified by silica column chromatography (acetone:methylene chloride=1:4) to give 40 mg of a yellow foam solid compound (yield: 59%). 1H-NMR (300 MHz, CDCl3): δ=1.61-1.67 (m, 1H), 2.07-2.16 (m, 1H), 2.33-2.54 (m, 2H), 2.66-2.70 (m, 2H), 3.71 (s, 3H), 3.92 (s, 3H), 3.97 (s, 3H), 3.98 (s, 3H), 4.40-4.45 (t, 1H), 4.65-4.73 (m, 1H), 5.84-5.87 (d, 1H, J=6.9 Hz), 6.54 (s, 1H), 6.79-6.83 (d, 1H, J=10.6 Hz), 7.23-7.46 (m, 8H), 7.74-7.76 (m, 2H); |
59% | With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine In dichloromethane at 0 - 20℃; for 24h; | 23 Example 23: Preparation of 2-(9H-fluoren-9-yl)-N-(1,2,3,10-tetramethoxy-9-oxo.5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide (Compound 23) Example 23 Preparation of 2-(9H-fluoren-9-yl)-N-(1,2,3,10-tetramethoxy-9-oxo.5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide (Compound 23) 100 mg (0.28 mmol) of the compound obtained in Preparation Example <1-3> was dissolved in 3 mL of methylene chloride, and then 80 mg (0.42 mmol) of 1-[3-(dimethylamino)propyl]-3-ethylcarbodiimide (EDC), 18 mg (0.14 mmol) of 1-hydroxybenzotriazole (HOBt), 116 μl (0.84 mmol) of triethylamine, and 94 mg (0.42 mmol) of 9-fluoreneacetic acid were added at 0 °C and stirred at room temperature for 24 hours. The solvent was removed under reduced pressure, the residue was dissolved again in 50 mL of methylene chloride, and then the organic layer was washed with distilled water three times. The organic layer was dried with anhydrous sodium sulfate and filtered, and the residue obtained by concentrating the filtrate under reduced pressure was purified by silica column chromatography (acetone: methylene chloride=1:4) to give 40 mg of a yellow foam solid compound (yield: 59%). 1H-NMR(300 MHz, CDCl3): δ = 1.61-1.67(m, 1H), 2.07-2.16(m, 1H), 2.33-2.54(m, 2H), 2.66..2.70(m, 2H), 3.71(s, 3H), 3.92(s, 3H), 3.97(s, 3H), 3.98(s, 3H), 4.40-4.45(t, 1H), 4.65-4.73(m, 1H), 5.84-5.87(d, 1H, J = 6.9 Hz), 6.54(s, 1H), 6.79-6.83(d, 1H, J = 10.6 Hz), 7.23-7.46(m, 8H), 7.74-7.76(m, 2H)MS (m/e, M+): 563 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: lithium aluminium tetrahydride / tetrahydrofuran / 2 h / 0 - 20 °C 2.1: tetrahydrofuran / 24 h / 0 - 20 °C 2.2: 2 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: lithium aluminium tetrahydride / tetrahydrofuran / 2 h / 0 - 20 °C 2: tetrahydrofuran / 24 h / 0 - 20 °C 3: triethylamine / tetrahydrofuran / 2 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: lithium aluminium tetrahydride / tetrahydrofuran / 2 h / 0 - 20 °C 2: tetrahydrofuran / 24 h / 0 - 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine at 20℃; for 5h; | 4.1.4 Typical procedure for the conjugation reaction. 2-(6-Methoxy-2,3-dihydro-1H-inden-1-yl)-N-(4-((2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl)butyl)acetamide (6) General procedure: Compound 4 (30mg, 0.13mmol) was mixed with diisopropyl ethylamine (22.6μL, 0.13mmol), HBTU (49mg, 0.13mmol), and carboxylic acid (26.8mg, 0.13mmol) and the reaction was stirred at rt for 5h. After the mixture was concentrated, the crude sample was directly purified by CC (5-10% NH4OH in propanol, silica gel) to give 6 as a colorless oil (18.2mg, 0.043mmol, 33%) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine at 20℃; for 5h; | 4.1.4 Typical procedure for the conjugation reaction. 2-(6-Methoxy-2,3-dihydro-1H-inden-1-yl)-N-(4-((2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl)butyl)acetamide (6) General procedure: Compound 4 (30mg, 0.13mmol) was mixed with diisopropyl ethylamine (22.6μL, 0.13mmol), HBTU (49mg, 0.13mmol), and carboxylic acid (26.8mg, 0.13mmol) and the reaction was stirred at rt for 5h. After the mixture was concentrated, the crude sample was directly purified by CC (5-10% NH4OH in propanol, silica gel) to give 6 as a colorless oil (18.2mg, 0.043mmol, 33%) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine at 20℃; for 5h; | 4.1.4 Typical procedure for the conjugation reaction. 2-(6-Methoxy-2,3-dihydro-1H-inden-1-yl)-N-(4-((2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl)butyl)acetamide (6) General procedure: Compound 4 (30mg, 0.13mmol) was mixed with diisopropyl ethylamine (22.6μL, 0.13mmol), HBTU (49mg, 0.13mmol), and carboxylic acid (26.8mg, 0.13mmol) and the reaction was stirred at rt for 5h. After the mixture was concentrated, the crude sample was directly purified by CC (5-10% NH4OH in propanol, silica gel) to give 6 as a colorless oil (18.2mg, 0.043mmol, 33%) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine at 20℃; for 5h; | 4.1.4 Typical procedure for the conjugation reaction. 2-(6-Methoxy-2,3-dihydro-1H-inden-1-yl)-N-(4-((2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl)butyl)acetamide (6) General procedure: Compound 4 (30mg, 0.13mmol) was mixed with diisopropyl ethylamine (22.6μL, 0.13mmol), HBTU (49mg, 0.13mmol), and carboxylic acid (26.8mg, 0.13mmol) and the reaction was stirred at rt for 5h. After the mixture was concentrated, the crude sample was directly purified by CC (5-10% NH4OH in propanol, silica gel) to give 6 as a colorless oil (18.2mg, 0.043mmol, 33%) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In dimethyl sulfoxide at 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In dimethyl sulfoxide at 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With HATU |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In dimethyl sulfoxide at 20℃; for 48h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In dimethyl sulfoxide at 20℃; for 48h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
57% | With lithium aluminium tetrahydride In tetrahydrofuran at 4℃; for 3h; Reflux; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | Stage #1: (9H-fluoren-9-yl)-acetic acid With benzotriazol-1-ol; dicyclohexyl-carbodiimide In dichloromethane at 20℃; for 12h; Stage #2: (1R,2R)-1,2-diaminocyclohexane In dichloromethane at 0 - 20℃; for 12h; | 4.2 Procedure for the preparation of ligand 6 To an oven-dried 100mL flask were added 2-(9H-fluoren-9-yl)acetic acid (896mg, 4mmol), DCC (1.236g, 6.0mmol), HOBt (972mg, 7.2mmol) and 15mL of anhydrous CH2Cl2. The resulting mixture was stirred at room temperature for 12h, and then placed in an ice-water bath followed by dropwise addition of a solution of (1R, 2R)-cyclohexane-1,2-diamine (592.8mg, 5.2mmol in 8mL of CH2Cl2). The resulting mixture was stirred at room temperature for another 12h, filtered through celite, and the filtrate was concentrated by rotary evaporation to provide a crude product, which was purified by column chromatography on silica gel to provide the amide 4 in 65% yield as a pale yellow solid. (0014) N-((1R,2R)-2-aminocyclohexyl)-2-(9H-fluoren-9-yl)acetamide 4: 1H NMR (300MHz, CDCl3): δ 7.81-7.73 (m, 2H), 7.59-7.49 (m, 2H), 7.43-7.35 (m, 2H), 7.34-7.27 (m, 2H), 5.13 (d, J=8.4Hz, 1H), 4.47 (t, J=6.9Hz, 1H), 3.55-3.41 (m, 1H), 2.84-2.61 (m, 2H), 2.15-2.03 (m, 1H), 1.94-1.81 (m, 2H), 1.73-1.60 (m, 1H), 1.45-1.02 (m, 6H), 0.98-0.80 (m, 1H). 13C NMR (75.5MHz, CDCl3): δ 171.0, 146.2, 140.9, 140.7, 127.6, 127.3, 127.2, 124.5, 120.1, 56.1, 55.3, 44.0, 40.7, 35.2, 32.4, 25.0. HRMS (ESI) calcd for C21H25N2O ([M+H]+) calcd for 321.1961, found 321.1958. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 20 °C / Inert atmosphere 2: sodium hydroxide / water; tetrahydrofuran / 0.5 h / 60 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
68% | With (1,2-dimethoxyethane)dichloronickel(II); titanium(IV) oxide; caesium carbonate; 4,4'-di-tert-butyl-2,2'-bipyridine In acetonitrile for 18h; Inert atmosphere; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: C10H12N3O5Pol; 1-t-Butoxycarbonylpiperazine With benzotriazol-1-ol; diisopropyl-carbodiimide In N,N-dimethyl-formamide Stage #2: With trifluoroacetic acid In dichloromethane for 0.5h; Stage #3: (9H-fluoren-9-yl)-acetic acid Further stages; | Solid-Phase Parallel Synthesis of 8a(i)-d(iv), 12a(i)-d(iv)]; GeneralProcedure General procedure: Step 1 A set of sixteen 50 mg sealed polypropylene mesh bags containing p-methylbenzhydrylaminehydrochloride salt resin (MBHA) (1.15mol/g, 100-200 mesh) was prepared.11 The reactions were carriedout by placing all the bags in plastic reaction bottles. Following neutralizationof the resin with 5% diisopropylethylamine (DIPEA) in CH2-Cl2, Boc-L-Asp-Oxz-OH 4 (2 equiv) was coupled using HOBt (2 equiv)and DIC (2 equiv) in anhydrous DMF while shaking the reaction vesselsovernight. Completion of the coupling was monitored by the Kaiser(ninhydrin) test.13Step 2Following removal of the Boc group with 10 mL of 55% TFA/CH2Cl2 for30 min and neutralization with 10 mL of 5% DIPEA at room temperaturefor 2 hrs, the free amine group was coupled with four differentcarboxylic acids (5 equiv) which resulted in new amide functionalities.The completion of the amide coupling process was monitored bythe Kaiser (ninhydrin) test.Step 3After removal of the solvents and multiple washes with DMF andCH2Cl2, dioxane (10 mL) and 1 M aq NaOH solution (10 mL) were addedand the mixture was left shaking overnight at room temperatureto deprotect the methyl ester group. The free carboxylic acid groupwas coupled with four different types of amines (5 equiv) to obtainnew amide functionalities.Step 4The resin was washed with DMF (× 3), and CH2Cl2 (× 3) and then theproducts were cleaved from the resin support in the presence of HF at0 °C for 1.5 hours. The HF was removed by a steady stream of nitrogengas at room temperature. The products were then extracted with 95 % acetic acid for 1 hour, transferred to a vial and lyophilized upon freezing.After three cycles of freezing and lyophilizing, the samples weretransferred in 50:50 acetonitrile and water to pre-weighed vials.Upon drying to completion, the samples were re-weighed and theircrude masses recorded. The structures of the products were confirmedby LCMS and NMR analysis. (Full details are provided in theSupporting Information). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine / dichloromethane / 12 h / 20 °C 2: copper(ll) sulfate pentahydrate; sodium L-ascorbate / water; <i>tert</i>-butyl alcohol / 48 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 12h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: (i) SOCl2, (ii) /BRN= 2212803/ 2: sodium hydroxide / ethanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: (i) SOCl2, (ii) /BRN= 2805204/, aq. NaOH 2: sodium hydroxide / ethanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: (i) SOCl2, (ii) /BRN= 2937809/ 2: sodium hydroxide / ethanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: (i) SOCl2, (ii) /BRN= 4033151/ 2: sodium hydroxide / ethanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: (i) SOCl2, (ii) /BRN= 6295644/ 2: sodium hydroxide / ethanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; dmap / dichloromethane / 0.25 h / Inert atmosphere 1.2: 1 h / 20 °C / Inert atmosphere 2.1: trifluoroacetic anhydride; tetrabutylammonium nitrate / chloroform-d1 / 2.5 h / -10 - 20 °C 3.1: sodium hydroxide / methanol / 2 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; dmap / dichloromethane / 0.25 h / Inert atmosphere 1.2: 1 h / 20 °C / Inert atmosphere 2.1: trifluoroacetic anhydride; tetrabutylammonium nitrate / chloroform-d1 / 2.5 h / -10 - 20 °C 3.1: sodium hydroxide / methanol / 2 h / Heating 4.1: potassium carbonate / N,N-dimethyl-formamide / Heating |
Tags: 6284-80-6 synthesis path| 6284-80-6 SDS| 6284-80-6 COA| 6284-80-6 purity| 6284-80-6 application| 6284-80-6 NMR| 6284-80-6 COA| 6284-80-6 structure
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H304 | May be fatal if swallowed and enters airways |
H305 | May be harmful if swallowed and enters airways |
H310 | Fatal in contact with skin |
H311 | Toxic in contact with skin |
H312 | Harmful in contact with skin |
H313 | May be harmful in contact with skin |
H314 | Causes severe skin burns and eye damage |
H315 | Causes skin irritation |
H316 | Causes mild skin irritation |
H317 | May cause an allergic skin reaction |
H318 | Causes serious eye damage |
H319 | Causes serious eye irritation |
H320 | Causes eye irritation |
H330 | Fatal if inhaled |
H331 | Toxic if inhaled |
H332 | Harmful if inhaled |
H333 | May be harmful if inhaled |
H334 | May cause allergy or asthma symptoms or breathing difficulties if inhaled |
H335 | May cause respiratory irritation |
H336 | May cause drowsiness or dizziness |
H340 | May cause genetic defects |
H341 | Suspected of causing genetic defects |
H350 | May cause cancer |
H351 | Suspected of causing cancer |
H360 | May damage fertility or the unborn child |
H361 | Suspected of damaging fertility or the unborn child |
H361d | Suspected of damaging the unborn child |
H362 | May cause harm to breast-fed children |
H370 | Causes damage to organs |
H371 | May cause damage to organs |
H372 | Causes damage to organs through prolonged or repeated exposure |
H373 | May cause damage to organs through prolonged or repeated exposure |
Environmental hazards | |
Code | Phrase |
H400 | Very toxic to aquatic life |
H401 | Toxic to aquatic life |
H402 | Harmful to aquatic life |
H410 | Very toxic to aquatic life with long-lasting effects |
H411 | Toxic to aquatic life with long-lasting effects |
H412 | Harmful to aquatic life with long-lasting effects |
H413 | May cause long-lasting harmful effects to aquatic life |
H420 | Harms public health and the environment by destroying ozone in the upper atmosphere |
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