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[ CAS No. 55750-62-4 ] {[proInfo.proName]}

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Chemical Structure| 55750-62-4
Chemical Structure| 55750-62-4
Structure of 55750-62-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 55750-62-4 ]

CAS No. :55750-62-4 MDL No. :MFCD00043141
Formula : C11H10N2O6 Boiling Point : -
Linear Structure Formula :C4H2O2NCH2CH2COONC4H4O2 InChI Key :JKHVDAUOODACDU-UHFFFAOYSA-N
M.W : 266.21 Pubchem ID :4620597
Synonyms :
Chemical Name :2,5-Dioxopyrrolidin-1-yl 3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanoate

Calculated chemistry of [ 55750-62-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.36
Num. rotatable bonds : 5
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 66.0
TPSA : 101.06 ?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) : -9.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.94
Log Po/w (XLOGP3) : -1.58
Log Po/w (WLOGP) : -1.85
Log Po/w (MLOGP) : -0.51
Log Po/w (SILICOS-IT) : -0.46
Consensus Log Po/w : -0.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.17
Solubility : 182.0 mg/ml ; 0.684 mol/l
Class : Very soluble
Log S (Ali) : -0.03
Solubility : 246.0 mg/ml ; 0.925 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.36
Solubility : 116.0 mg/ml ; 0.438 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.85

Safety of [ 55750-62-4 ]

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 [ 55750-62-4 ]

* 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 [ 55750-62-4 ]

[ 55750-62-4 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 55750-62-4 ]
  • [ 1615234-93-9 ]
  • [ 1263045-16-4 ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20℃; Referring to the scheme of synthesis of Compound O, β-alanine was treated with maleic anhydride in DMF and the acid so obtained was reacted with N-hydroxysuccinimide (NHS) under DCC coupling to give NHS-ester. The BOC protective group in commercially available t-blc-N-amido-dPEG4-acid was removed by treatment with TFA to give the TFA salt of the amine, which was reacted with previously synthesized NHS ester. The carboxylic acid so obtained was isolated and was coupled with N-hydroxysuccinimide using EDCI to furnish NHS ester Compound O.
0.227g With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20℃; [0277] Referring to the scheme of synthesis of Compound O, β-alanine was treated with maleic anhydride in DMF and the acid so obtained was reacted with N-hydroxysuccinimide (NHS) under DCC coupling to give NHS-ester. The BOC protective group in commercially available t-boc-N-amido-dPEG4-acid was removed by treatment with TFA to give the TFA salt of the amine, which was reacted with previously synthesized NHS ester. The carboxylic acid so obtained was isolated and was coupled with N-hydroxysuccinimide using EDCI to furnish NHS ester Compound O.
  • 2
  • [ 55750-62-4 ]
  • [ 756525-91-4 ]
  • [ 1263045-16-4 ]
YieldReaction ConditionsOperation in experiment
0.227 g Synthesis of linker-drugReferring to the scheme of synthesis of Compound O, β-alanine was treated with maleic anhydride in DMF and the acid so obtained was reacted with N-hydroxysuccinimide (NHS) under DCC coupling to give NHS-ester. The BOC protective group in commercially available t-boc-N-amido-dPEG4-acid was removed by treatment with TFA to give the TFA salt of the amine, which was reacted with previously synthesized NHS ester. The carboxylic acid so obtained was isolated and was coupled with N-hydroxysuccinimide using EDCI to furnish NHS ester Compound O.
  • 3
  • [ 55750-62-4 ]
  • [ 474645-27-7 ]
  • C46H72N6O10 [ No CAS ]
  • 4
  • [ 55750-62-4 ]
  • [ 29390-67-8 ]
  • 6-deoxy-6-(3'-(N-maleimido)-propionamido)-β-cyclodextrin [ No CAS ]
YieldReaction ConditionsOperation in experiment
79% In water; N,N-dimethyl-formamide; at 20℃; for 3h; 6-Amino-6-deoxy-P-cyclodextrin (1) was synthesized according to a literature method (Weihua, T., Siu-Choon, N., Nature Protocol, 2008, 3: 691-695). Compound 1 (115 mg, 0.10 mmol) was dissolved in deionised water (6 mL) and 3-(N-maleimido)-propionic acid N-hydroxysuccinimide ester (54 mg, 0.20 mg) was added in DMF (1.4 mL). The mixture was stirred for 3 h at room temperature, then the product (2) was precipitated with acetone and washed several times with acetone (yield 101 mg, 79%). HI -NMR (400 MHz, DMSO-d6): delta 6.97 (s, 2H), 5.73 (m, 14H), 4.82 (s, 7H), 4.67 (m, 7H), 3.82-3.47 (m, 30 H).; 13C-NMR (101 MHz, DMSO-d6): delta 171.1, 134.9, 102.4, 82.0, 73.5, 72.9, 72.5, 60.4.; ESI-MS (m/z): 1307.66 [M + Na]+.; Molecular weight: 1285.11894; molecular formula: C49H76N2O37
  • 5
  • [ 663921-15-1 ]
  • [ 55750-62-4 ]
  • [ 1263045-16-4 ]
YieldReaction ConditionsOperation in experiment
With sodium hydrogencarbonate; In 1,2-dimethoxyethane; water; at 20℃; for 2h; Compound 3-11 (4.55 g, 18.7 mmol) was dissolved in 10 mL water, NaHCO3 (1.71 g, 20.4 mmol) was added and the mixture was stirred. CE-L-055 (4.55 g, 17 mmol) in 30 mL 1,2-dimethoxyethane was added dropwise slowly. The reaction mixture was stirred for 2 hours at room temperature. 50 mL water was added, the mixture was adjusted to pH 3-4 with 1 M dilute hydrochloric acid, and then extracted with EtOAc for 10 times (50 mL×10). The organic phases were combined, dried over anhydrous sodium sulfate, and concentrated to give the crude product, which was used directly for the next step. LCMS (ESI) m/z 417.2 (M+H)+.
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