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[ CAS No. 134272-64-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 134272-64-3
Chemical Structure| 134272-64-3
Structure of 134272-64-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 134272-64-3 ]

CAS No. :134272-64-3 MDL No. :MFCD09800491
Formula : C6H9ClN2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :NJQOCRDPGFWEKA-UHFFFAOYSA-N
M.W : 176.60 Pubchem ID :22118207
Synonyms :
Chemical Name :N-(2-Aminoethyl)maleimide Hydrochloride

Calculated chemistry of [ 134272-64-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.25
TPSA : 63.4 ?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) : -7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.46
Log Po/w (WLOGP) : -0.71
Log Po/w (MLOGP) : -0.3
Log Po/w (SILICOS-IT) : -0.46
Consensus Log Po/w : -0.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.09
Solubility : 14.3 mg/ml ; 0.0808 mol/l
Class : Very soluble
Log S (Ali) : -1.36
Solubility : 7.71 mg/ml ; 0.0437 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.06
Solubility : 154.0 mg/ml ; 0.873 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.31

Safety of [ 134272-64-3 ]

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

Application In Synthesis of [ 134272-64-3 ]

* 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 [ 134272-64-3 ]

[ 134272-64-3 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 886209-53-6 ]
  • [ 134272-64-3 ]
  • [ 1133357-81-9 ]
  • 2
  • [ 134272-64-3 ]
  • carboxyindolenine [ No CAS ]
  • C38H45N4O9S2(1-)*Na(1+) [ No CAS ]
  • 3
  • [ 134272-64-3 ]
  • [ 96602-46-9 ]
  • [ 1431319-49-1 ]
YieldReaction ConditionsOperation in experiment
30.8% With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 0 - 20℃; To a solution of 4-azido-2-hydroxybenzoic acid N-hydroxysuccinimide ester (28 mg, 0.10 mmol) and N-(2-aminoethyl)maleimide hydrochloride (27 mg, 0.15 mmol) in DMF (250 muL) was added (i-Pr)2NEt (53 muL, 0.30 mmol) dropwise at 0 C. The reaction was allowed to warm room temperature, and stirred for 30 min. The reaction mixture was diluted with EtOAc, and then washed with 10% citric acid, H2O and brine. The organic layer was dried over Mg2SO4, and the solution was filtered, concentrated, and flash-chromatographed on silica gel to provide 1 (9.4 mg, 30.8%) as a pale yellow solid: mp >300 C; 1H NMR (CDCl3) delta 3.64 (m, 2H), 3.86 (t, J = 5.2 Hz , 2H) 6.53 (dd, J = 2.3 and 8.6 Hz, 1H) 6.62 (d, J = 2.3 Hz, 1H) 6.77 (s, 2H) 7.36 (d, J = 8.6 Hz, 1H); 13C NMR (CDCl3) delta 37.1, 39.9, 108.1, 110.1, 110.8, 127.2, 134.4, 146.0, 163.1, 169.8, 171.2. MS (ESI), calcd for C13H12N5O4 [M + H]+ 302.1, found 302.1
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Reason: Free-salt

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