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[ CAS No. 1791-13-5 ] {[proInfo.proName]}

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Chemical Structure| 1791-13-5
Chemical Structure| 1791-13-5
Structure of 1791-13-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1791-13-5 ]

CAS No. :1791-13-5 MDL No. :MFCD00034851
Formula : C12H24ClNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :GVLZIMQSYQDAHB-QRPNPIFTSA-N
M.W : 281.78 Pubchem ID :13768146
Synonyms :
H-Asp(OtBu)-OtBu.HCl
Chemical Name :(S)-Di-tert-butyl 2-aminosuccinate hydrochloride

Calculated chemistry of [ 1791-13-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 7
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 72.12
TPSA : 78.62 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.83
Log Po/w (WLOGP) : 2.19
Log Po/w (MLOGP) : 1.57
Log Po/w (SILICOS-IT) : 1.25
Consensus Log Po/w : 1.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.28
Solubility : 1.49 mg/ml ; 0.00527 mol/l
Class : Soluble
Log S (Ali) : -3.1
Solubility : 0.223 mg/ml ; 0.000792 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.78
Solubility : 4.68 mg/ml ; 0.0166 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.05

Safety of [ 1791-13-5 ]

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

Application In Synthesis of [ 1791-13-5 ]

* 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 [ 1791-13-5 ]

[ 1791-13-5 ] Synthesis Path-Downstream   1~22

  • 1
  • [ 5891-45-2 ]
  • [ 1791-13-5 ]
  • [ 700341-12-4 ]
  • 2
  • [ 5891-45-2 ]
  • [ 1791-13-5 ]
  • [ 103777-98-6 ]
  • 3
  • [ 5891-45-2 ]
  • [ 1791-13-5 ]
  • N-(N-Benzyloxycarbonyl-L-γ-glutamyl)-L-asparaginsaeure [ No CAS ]
  • 4
  • [ 3978-80-1 ]
  • [ 1791-13-5 ]
  • [ 87085-11-8 ]
  • 5
  • [ 1791-13-5 ]
  • tetrakis(p-chloroformylphenyl)porphyrin [ No CAS ]
  • (S)-2-(4-{(1Z,4Z,9Z,15Z)-10,15,20-Tris-[4-((S)-1,2-bis-tert-butoxycarbonyl-ethylcarbamoyl)-phenyl]-porphyrin-5-yl}-benzoylamino)-succinic acid di-tert-butyl ester [ No CAS ]
  • 6
  • [ 28990-85-4 ]
  • [ 1791-13-5 ]
  • L-pyroglutamyl-L-aspartic acid di-tert-butyl ester [ No CAS ]
  • 7
  • [ 35737-10-1 ]
  • [ 1791-13-5 ]
  • [ 309920-76-1 ]
  • 10
  • [ 1791-13-5 ]
  • [ 309920-79-4 ]
  • 11
  • [ 1791-13-5 ]
  • [ 108035-05-8 ]
  • 12
  • [ 200927-31-7 ]
  • [ 1791-13-5 ]
  • 2-[[[[[6-(3-methyl-2-pyridinyl)-1,7-naphthyridin-8-yl]-amino]sulfonyl]acetyl]amino]butanedioic acid di-t-butyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stir a mixture of [[[6-(3-methyl-2-pyridinyl)-1,7-naphthyridin-8-yl]amino]sulfonyl]acetic acid (457 mg, 1.27 mmol), L-aspartic acid, di-t-butyl ester hydrochloride (358 mg, 1.27 mmol) and triethylamine (0.18 mL, 1.29 mmol) in dry dichloromethane (25 mL) for 10 minutes at room temperature. Add 1-(N,N-dimethylaminopropyl)-3-ethyl carbodiimide hydrochloride (293 mg, 1.53 mmol) and stir 72 h at room temperature. Remove solvent under reduced pressure, and flash chromatograph the residue, eluting with dichloromethane-methanol-concentrated ammonium hydroxide (95:5:0.1) to obtain the crude di-t-butyl ester of the title dicarboxylic acid. Dissolve the di-t-butyl ester (599 mg, 1.02 mmol) in trifluoracetic acid (2 mL) and allow the solution to stand at room temperature for 18 h. Remove solvent under reduced pressure, and partition the residue between water (5 mL) and dichloromethane (5 mL). Wash the aqueous layer successively with dichloromethane (5 mL) and diethyl ether (3 mL). Strip water from the aqueous layer under reduced pressure to obtain the crude title acid (free form). Crystallize from methanol-isopropyl ether, then reflux in methanol (25 mL), cool to room temperature and filter to obtain the analytically pure free form of the title acid, C20H19N5O7S, mp 207-208 C (dec). FABMS: MH+ 474 (12%).
  • 13
  • [ 708269-32-3 ]
  • [ 1791-13-5 ]
  • 2-(2-tert-butoxycarbonylmethyl-5-tritylsulfanyl-pentanoylamino)-succinic acid di-tert-butyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
86% With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; benzotriazol-1-ol; N-ethyl-N,N-diisopropylamine; In DMF (N,N-dimethyl-formamide); at 20℃; To H-ASP (OtBu)-OtBu hydrochloride salt (28 mg, 0.10 MMOL) in dry DMF (2 mL) was sequentially added at room temperature 2- (3-TRITYLSULFANYL-PROPYL)-SUCCINIC acid 4-TERT-BUTYL ester (50 mg, 0.10 MMOL), HOBt (14mg, 0.10 MMOL), PYBOP (56 mg, 0.11 MMOL) and DIPEA (37 uL, 0.20 MMOL). The usual aqueous work up yielded the title compound (62 mg, 86%) as a colorless residue : H NMR (CDCI3, 400 MHz) D 7.41-7. 38 (m, 6H), 7.29-7. 25 (m, 6H), 6.60-6. 57 (m, 1H), 4.68-4. 56 (m, 1H), 3.18- 3.14 (m, 2H), 2.89-2. 80 (m, 1H), 2.74-2. 52 (m, 2H), 2.43-2. 36 (m, 1H), 2.32-2. 19 (m, 1H), 2.12-2. 07 (m, 2H), 1.83-1. 80 (m, 2H), 1.60-1. 53 (m, 1H), 1.45-1. 40 (m, 27H); 13C (DEPT) (CDCI3, 100 MHz) J 129.4, 127.7, 126.4, 49.0, 48.7, 46.1, 42.5, 37.8, 37.6, 37.2, 31.6, 31.5, 29.6, 27.9, 27.8, 27.7, 26.3, 26.2, 26.0
  • 14
  • [ 13795-73-8 ]
  • [ 1791-13-5 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; In 1,4-dioxane; water; ethyl acetate; at 5 - 10℃; for 0.5h; [ The oil of EXAMPLE 1 above was dissolved in 130 ml of ethyl acetate (EtOAc) and added to a Fisher Porter Bottle (Andrew Glass Co., Vineland, N.J.) containing 22 ml of 5% palladium on activated carbon (Pd/C), 61.81% water (1.99 g, 2.5 wt. %) and ethyl acetate. The resulting solution, which contained Z-Asp(OtBu)2 was kept at room tempera ture, under a hydrogen pressure measured at 60 psi, for three hours. During this time, a hydrogenolysis reaction took place. Afterward, the solution was filtered over Celite (Aldrich, Milwaukee, Wis.) to separate the metal-containing catalyst. The catalyst was rinsed twice with about 30 ml of ethyl acetate for reuse. The filtrate containing L-Asp di-tert butyl amino ester (L-Asp(OtBu)2) was cooled to a temperature of about 5 C to 100 C. Then 18.9 ml (75.6 mmol) of 4M HCl (in dioxane) was added to the filtrate while stirring. The temperature of the filtrate-HCl reaction solution was maintained at a temperature of about 5 C to 10 C. After stirring for about 30 minutes, the mixture was filtered. The wet cake was washed twice, each time with 25 ml of ethyl acetate. The washed wet cake was dried by suction for 30 minutes and then dried in vacuo at a temperature of about 50 C. A white solid obtained was L-Asp di-tert-butyl amino ester hydrochloride salt (L-Asp(OtBu)2.HCl)(15.79 grams), 50% yield from Z-Asp.
  • 15
  • [ 858103-93-2 ]
  • [ 1791-13-5 ]
  • C45H47F2N3O9S [ No CAS ]
YieldReaction ConditionsOperation in experiment
Example 15; N-[(2R)-2-([4-((2R, 3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl] thio}- 4-oxoazetidin-2-yl) phenoxy] acetyl} amino)-2-phenylacetyl]-L-aspartic acid; (2R)-( { [4-((2R, 3R)-1-(4-Fluorophenyl)-3- { [2-(4-fluorophenyl)-2-oxoethyl] thio}-4- oxoazetidin-2-yl) phenoxy] acetyl} amino) (phenyl) acetic acid (0.020 g, 0.032 mmol), di-tert- butyl L-aspartate hydrochloride (0. 011 g, 0.039 mmol) and N-methyl-morpholine (0. 010 g, 0.097 mmol) were dissolved in CH2Cl2 (3 ml). After 5 minutes, TBTU (0.014 g, 0.042 mmol) was added. Full conversion to the corresponding tert-butyl ester was obtained after 1 h. The reaction mixture was purified on silica gel and eluted with EtOAc/CH2C12 (25/75). The pure fractions were collected and concentrated. The residue was dissolved in 3 ml of CH2Cl2 and 1 ml of TFA. The reaction mixture was stirred for 2h and the resulting acid was concentrated. The remaining trace of TFA was azeotropically removed by co-evaporation with toluene (3 ml). The crude acid was dissolved in MeOH (3 ml) and NaBH4 (0.005 g, 0.130 mmol) was added. Full conversion to the corresponding alcohol was obtained after 5 minutes. The reaction was quenched by the addition of 0. 1M NH40Ac buffer (2 ml). Purification by preparative HPLC using a gradient of 10-40% CH3CN in 0. 1M NH40Ac buffer as eluent followed by freeze-drying of the pure fractions afforded the title compound (0. 018 g, 76%) as a colourless solid. M/z : 715.7 (M-18). lH NMR [(CD3) 2SO), 400 MHz] 8 2.00-2. 08 (m, 1H), 2.31-2. 50 (m, 1H), 2.88-2. 94 (m, 2H), 4.18-4. 22 (m, 1H), 4. 27-4. 30 (m, 1H), 4.60-4. 78 (m,. 3H), 5.03-5. 08 (m, 1H), 5.55-5. 65 (m, 1H), 6.94-7. 40 (m, 17H), 8. 22-8.39 (m, 1H), 8. 50-8.59 (m, 1H).
  • 16
  • [ 250789-97-0 ]
  • [ 1791-13-5 ]
  • [ 250789-98-1 ]
YieldReaction ConditionsOperation in experiment
38% With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In tetrahydrofuran; at 0℃; for 16h; A solution of the product of example 1D (0.44 g, 1.86 mmol), EDCI (0.391 g, 2.05 mmol), L-aspartic acid -(alpha,beta di-tert-butyl) ester hydrochloride (0.567 g, 2.05 mmol), and N-hydroxybenzotriazole (0.277 g, 2.05 mmol) in THF (20 mL) was cooled to 0 C, stirred for 16 hours, diluted with water (100 mL), and extracted with ethyl acetate. The ethyl acetate was washed with 0.5M HCl, aqueous sodium bicarbonate, and brine, dried (MgSO4), and concentrated to provide a yellow oil which was chromatographed on silica with MeOH/ Chloroform to provide the title compound (0.33 g, 38%). MS (APCI+) m/e 407 (M-t-Bu)+.
  • 17
  • bacteriochlorin p6 di-carboxylic acid [ No CAS ]
  • [ 1791-13-5 ]
  • C46H57N5O9 [ No CAS ]
  • N-L-aspartyl-(di-tert-butyl)-bacteriopurpurinimide [ No CAS ]
  • C46H57N5O9 [ No CAS ]
  • 18
  • [ 1134634-33-5 ]
  • [ 1791-13-5 ]
  • [ 1134634-58-4 ]
YieldReaction ConditionsOperation in experiment
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; for 72h; Step CDi-tert-butyl (2S)-2-[(3-[5-oxido-4-(phenylsulphonyl)-1,2,5-oxadiazol-3-yl]-oxy}-propionyl)-amino]-succinate; A solution of the compound obtained in the above Step (2.7 g-8 mmol), di-tert-butyl L-aspartate hydrochloride (2.25 g-8 mmol), EDCI (1.62 g-8 mmol), DIEA (1.32 g-8 mmol) and HOBT (1.1 g-8 mmol) in 100 ml of anhydrous DMF is stirred for 72 hours at ambient temperature under argon. The DMF is removed by distillation and then the residue is taken up in 100 ml of water and 100 ml of ethyl acetate. The organic phase is then washed with 5% NaHCO3 solution, dried over Na2SO4 and then evaporated to dryness. The crude reaction product is purified by flash chromatography using as eluant a (90:10) dichloromethane/ethyl acetate mixture.
  • 19
  • (S)-tert-butyl 2-(((4-Nitrophenoxy)carbonyl)amino)propanoate [ No CAS ]
  • [ 117-39-5 ]
  • [ 1791-13-5 ]
  • C31H36N2O13 [ No CAS ]
  • C31H36N2O13 [ No CAS ]
  • 20
  • (S)-tert-butyl 2-(((4-Nitrophenoxy)carbonyl)amino)propanoate [ No CAS ]
  • [ 117-39-5 ]
  • [ 1791-13-5 ]
  • [ 1138406-34-4 ]
  • [ 1138406-36-6 ]
  • 21
  • [ 5070-13-3 ]
  • [ 1791-13-5 ]
  • [ 438246-17-4 ]
  • 22
  • 2-{2-Oxo-2-[(4-(10,15,20-triphenylporphyrin-5-yl)phenyl)amino]ethoxy}acetic acid [ No CAS ]
  • [ 1791-13-5 ]
  • C60H56N6O7 [ No CAS ]
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