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[ CAS No. 475105-35-2 ] {[proInfo.proName]}

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Chemical Structure| 475105-35-2
Chemical Structure| 475105-35-2
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Product Details of [ 475105-35-2 ]

CAS No. :475105-35-2 MDL No. :MFCD06799358
Formula : C11H22N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :PTVRCUVHYMGECC-VIFPVBQESA-N
M.W : 214.30 Pubchem ID :1502020
Synonyms :

Calculated chemistry of [ 475105-35-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.91
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 64.11
TPSA : 55.56 ?2

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) : -6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.64
Log Po/w (XLOGP3) : 1.08
Log Po/w (WLOGP) : 1.35
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 0.69
Consensus Log Po/w : 1.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.59
Solubility : 5.57 mg/ml ; 0.026 mol/l
Class : Very soluble
Log S (Ali) : -1.84
Solubility : 3.11 mg/ml ; 0.0145 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.33
Solubility : 10.1 mg/ml ; 0.0471 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.68

Safety of [ 475105-35-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 475105-35-2 ]

* 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 [ 475105-35-2 ]

[ 475105-35-2 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 475105-35-2 ]
  • [ 143007-15-2 ]
  • [ 475105-64-7 ]
YieldReaction ConditionsOperation in experiment
In DMF (N,N-dimethyl-formamide); at 90℃; for 120.0h; The amine D4 (0.607g), and 2-chloro-6, 7-difluoroquinoxaline McQuaid et. al. J. Med. Chem. (1992), 35 (18), 3319-24 (0.569g) were DISSOLVED IN DIMETHYLFORMAMIDE (LML) and heated to 90 C for 5 days under an atmosphere of argon. After cooling, the reaction solution was partitioned between ethyl acetate and water. The organic layer was washed with water, saturated brine, dried and evaporated. The residue was chromatographed over silica gel, eluting with a gradient of 10 to 50% ethyl acetate in hexane. The title compound was obtained as a pale yellow solid (0.460g), MHF 379. CLGH24F2N402 requires 378.
In DMF (N,N-dimethyl-formamide); at 90℃; for 120.0h; Description 7 : (S)-2-[(6, 7-DIFLUOROQUINOXALIN-2-YLAMINO) METHYL]-PIPERIDINE-1- carboxylic acid tert buty ester The amine D4 (0.607g), and 2-chloro-6, 7-difluoroquinoxaline McQuaid et. AL. J MED. Chem. (1992), 35 (18), 3319-24 (0.569g) were dissolved in dimethylformamide (LML) and heated to 90 C for 5 days under an atmosphere of argon. After cooling, the reaction solution was partitioned between ethyl acetate and water. The organic layer was washed with water, saturated brine, dried and evaporated. The residue was chromatographed over silica gel, eluting with a gradient of 10 to 50% ethyl acetate in hexane. The title compound was obtained as a pale yellow solid (0.460g), MET 379. CL9H24F2N402 requires 378.
  • 2
  • [ 475105-34-1 ]
  • [ 475105-35-2 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In methanol; for 16.0h; The product from D3 (18. 2g) was dissolved in methanol (500ML) and treated with potassium carbonate (16. 1g). After stirring for 16h solvent was removed at reduced pressure and the residue partitioned between dichloromethane/water. The organic phase was separated, washed with brine, dried and solvent removed at reduced pressure. the residue was column chromatographed (silica gel, 0-10% (9: 1 methanol/ammonia) in dichloromethane eluant) to give the title compound (8.82g). Mass spectrum (APt : Found 215 (1W). CLLH22N202 requires 214. [A] D-32. 2@ 28 c = 1% in chloroform. 1H NMR 8 : 1.20-1. 70 (8H, m), 1.46 (9H, s), 2.64-2. 80 (2H, m), 2.94 (1H, dd), 3.99 (1H, m) and 4.15 (1H, m).
  • 3
  • [ 475105-35-2 ]
  • [ 549526-86-5 ]
YieldReaction ConditionsOperation in experiment
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; at 20℃; for 18.0h; Description 5 : (S)-2-(((1-BENZOFURAN-4-YL-METHANOYL)-AMINO)-METHYL)-PIPERIDINE-1- carboxylic acid tert-butyl ester To the amine from D4 (2.14g) in dichloromethane (50ML) was added BENZOFURAN-4- carboxylic acid (1.62g), followed by 1- (3-DIMETHYLAMINOPROPYL)-3-ETHYLCARBODIIMIDE hydrochloride (1.92g) and 1-HYDROXYBENZOTRIAZOLE hydrate (O. LG) and the mixture stirred at room temperature for 18H. The reaction mixture was diluted with dichloromethane and washed with saturated sodium bicarbonate solution. The organic phase was dried, evaporated and the residue chromatographed on silica gel eluting with a pentane/ethyl acetate gradient to afford the title product as a colurless solid (3g). Mass spectrum (API') : Found 381 (MNA+). C20H26N204 requires 358.
  • 4
  • [ 475105-35-2 ]
  • [ 32779-36-5 ]
  • [ 475106-05-9 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; N-ethyl-N,N-diisopropylamine; In xylene; for 48.0h;Heating / reflux; Description 13: (S)-2- [ (5-BROMO-PYRIMIDIN-2-YLAMINO)-METHYL]-PIPERIDINE-1- carboxylic acid tert butyl carbonate. The amine from D4 (lg), 5-bromo-2-chloropyrimidine (0.9g) were combined in XYLENE (20ML) containing potassium carbonate (1.29g) and diisopropylethylamine (2.43g) and warmed to reflux for 48h. The mixture was cooled to room temperature, filtered and solvent removed at reduced pressure. The residue was column chromatographed (silica gel, pentane-25% ethyl acetate/pentane). The appropriate fractions were collected, solvent removed at reduced pressure to give the title compound (1.43g) as a colourless gum. Mass spectrum (APT) : Found 271 (@-TERT BOC). C15H23 79BRN402 requires 370.
  • 5
  • [ 475105-35-2 ]
  • [ 77628-51-4 ]
  • [ 1040152-65-5 ]
YieldReaction ConditionsOperation in experiment
95% With O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; N-ethyl-N,N-diisopropylamine; In acetonitrile; at 20℃; for 20.0h; 6-Methyl-imidazo[2,1-b]thiazole-5-carboxylic acid (2.0 g, 10.975 mmol) was dissolved in MeCN (35 mL), TBTU (3.52 g, 10.975 mmol) was added followed by the addition of DIPEA (2.82 mL, 16.462 mmol) and a solution of <strong>[475105-35-2](S)-2-aminomethyl-piperidine-1-carboxylic acid tert-butyl ester</strong> (2.35 g, 10.975 mmol) in MeCN (20 mL). Stirring at rt was continued for 20 h. The reaction mixture was concentrated under reduced pressure, again diluted with EtOAc and subsequently washed with a sat. citric acid solution, a sat. NaHCO3 solution and brine. The organic layer was dried over MgSO4, filtered and concentrated under reduced pressure to give 3.98 g (95%) of (S)-2-[(6-methyl-imidazo[2,1-b]thiazole-5-carbonyl)-amino]-methyl}-piperidine-1-carboxylic acid tert-butyl ester as a slightly orange foam which was used without further purification. LC-MS: tR=0.80 min; [M+H]+=379.46.
95% With O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; N-ethyl-N,N-diisopropylamine; In acetonitrile; at 20℃; for 20.0h; STEP 1:6-Methyl-imidazo[2,l-b]thiazole-5-carboxylic acid (2.0 g, 10.975 mmol) was dissolved in MeCN (35 mL), TBTU (3.52 g, 10.975 mmol) was added followed by the addition of DIPEA (2.82 mL, 16.462 mmol) and a solution of (S)-2-aminomethyl-piperidine-l- carboxylic acid tert-butyl ester (2.35 g, 10.975 mmol) in MeCN (20 mL). Stirring at rt was continued for 20 h. The reaction mixture was concentrated under reduced pressure, again diluted with EtOAc and subsequently washed with a sat. citric acid solution, a sat. NaHCO3 solution and brine. The organic layer was dried over MgSO4, filtered and concentrated under reduced pressure to give 3.98 g (95%) of (S)-2-[(6-methyl- imidazo[2, 1 -b]thiazole-5-carbonyl)-amino]-methyl} -piperidine- 1 -carboxylic acid tert- butyl ester as a slightly orange foam which was used without further purification. LC- MS: tR = 0.80 min; [M+H]+ = 379.46.
  • 6
  • [ 475105-35-2 ]
  • [ 1609082-37-2 ]
  • [ 1609341-89-0 ]
YieldReaction ConditionsOperation in experiment
64% With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; at 20℃; Example 172 8-[(2,6-Difluorobenzyl)oxy]-2,6-dimethyl-N-[(2S)-piperidin-2-ylmethyl]imidazo[1,2-a]pyridine-3-carboxamide At RT, 53 mg (0.25 mmol, 1.1 equivalents) of <strong>[475105-35-2]tert-butyl (2S)-2-(aminomethyl)piperidin-1-carboxylate</strong> were added to 75 mg of 8-[(2,6-difluorobenzyl)oxy]-2,6-dimethylimidazo[1,2-a]-pyridine-3-carboxylic acid (Example 21A, 0.23 mmol, 1 equivalent), 90 mg of O-(7-azabenzotriazol-1-yl)-N,N,N'N'-tetramethyluronium hexafluorophosphate (HATU, 0.24 mmol, 1.05 equivalents) and 88 mg of N,N-diisopropylethylamine (0.12 ml, 0.68 mmol, 3 equivalents) in 1.4 ml of DMF, and the mixture was stirred at RT overnight. After the reaction had ended, the mixture was purified by preparative HPLC (method: RP18 column, mobile phase: acetonitrile/water gradient with addition of 0.1% TFA). The product fractions obtained were dissolved in dichloromethane and washed with saturated aqueous sodium bicarbonate solution. The aqueous phase was extracted twice with dichloromethane and the combined organic phases were dried over sodium sulphate, filtered, concentrated and lyophilized. This gave 66 mg (64% of theory; purity 95%) of the title compound. LC-MS (Method 2): Rt=0.65 min MS (ESpos): m/z=429.3 (M+H)+ 1H NMR (400 MHz, DMSO-d6): delta=0.99-1.14 (m, 1H), 1.21-1.36 (m, 2H), 1.45-1.54 (m, 1H), 1.59-1.66 (m, 1H), 1.70-1.77 (m, 1H), 2.31 (s, 3H), 2.60-2.69 (m, 1H), 2.92-2.98 (m, 1H), 3.16-3.29 (m, 2H), 5.28 (s, 2H), 6.91 (s, 1H), 7.24 (t, 2H), 7.55-7.64 (m, 1H), 7.74 (t, 1H), 8.46 (s, 1H), [further signal hidden under solvent peaks].
  • 7
  • [ 475105-35-2 ]
  • [ 1246616-66-9 ]
  • C27H34N2O8 [ No CAS ]
YieldReaction ConditionsOperation in experiment
65% In toluene; at 100℃; for 5h; Compound 1 (7.43g, 23.3mmol) and Compound 2 (5.00g, 23.3mmol) were added to toluene (75ml). The mixturewas stirred at 100C for 5 hours. After the reaction mixture was cooled to room temperature, the solvent was removedin vacuo. The obtained crude was purified by silica-gel column chromatography and eluted with n-hexaneethyl acetateto give Compound 3 (7.78g, 65%).MS: m/z = 515 [M+H]+
  • 8
  • [ 475105-35-2 ]
  • C21H22N2O5 [ No CAS ]
  • 9
  • [ 475105-35-2 ]
  • C20H20N2O5 [ No CAS ]
  • 10
  • [ 475105-35-2 ]
  • [ 1083283-39-9 ]
  • 11
  • [ 475105-35-2 ]
  • (S)-6-methyl-imidazo[2,1-b]thiazole-5-carboxylic acid [1-(2-cyclopropyl-5-p-tolyl-thiazole-4-carbonyl)-piperidin-2-ylmethyl]-amide [ No CAS ]
  • 12
  • [ 475105-35-2 ]
  • [ 7693-46-1 ]
  • tert-butyl (2S)-2-[[(4-nitrophenoxycarbonyl)amino]methyl]piperidine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
89% With triethylamine; In dichloromethane; at -60 - 20℃; for 2.0h;Inert atmosphere; Into a 100-mL 3 -necked round-bottom flask purged and maintained with an inert atmosphere of nitrogen, was placed tert-butyl (2S)-2-(aminomethyl)piperidine-l-carboxylate (500 mg, 2.33 mmol, 1.00 eq.) in dichloromethane (50 mL). TEA (472 mg, 4.66 mmol, 2.00 eq.) and 4-nitrophenyl chloroformate (939 mg, 4.66 mmol, 2.00 eq.) was added at -60 C. The reaction was warmed to rt and then stirred for 2 h at rt. The resulting solution was extracted with dichloromethane (3 x 50 mL), and the organic layers combined and dried over anhydrous sodium sulfate and concentrated under vacuum. The residue was applied onto a silica gel column with ethyl acetate :petroleum ether (1 :3). The crude product was purified by C18 column with watenACN (20%-100% in 30 min). This resulted in 790 mg (89%) of tert-butyl (2S)- 2-[[(4-nitrophenoxycarbonyl)amino]methyl]piperidine-l-carboxylate as yellow oil.
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