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[ CAS No. 55750-53-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 55750-53-3
Chemical Structure| 55750-53-3
Structure of 55750-53-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 55750-53-3 ]

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Product Details of [ 55750-53-3 ]

CAS No. :55750-53-3 MDL No. :MFCD00043140
Formula : C10H13NO4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :WOJKKJKETHYEAC-UHFFFAOYSA-N
M.W : 211.21 Pubchem ID :573683
Synonyms :
Chemical Name :6-Maleimidohexanoic acid

Calculated chemistry of [ 55750-53-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.58
TPSA : 74.68 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.47
Log Po/w (XLOGP3) : 1.15
Log Po/w (WLOGP) : 0.18
Log Po/w (MLOGP) : 0.14
Log Po/w (SILICOS-IT) : 0.73
Consensus Log Po/w : 0.73

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.48
Solubility : 7.03 mg/ml ; 0.0333 mol/l
Class : Very soluble
Log S (Ali) : -2.31
Solubility : 1.03 mg/ml ; 0.00487 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.04
Solubility : 19.3 mg/ml ; 0.0912 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.17

Safety of [ 55750-53-3 ]

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

Application In Synthesis of [ 55750-53-3 ]

* 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 [ 55750-53-3 ]

[ 55750-53-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 55750-53-3 ]
  • [ 474645-27-7 ]
  • [ 863971-24-8 ]
YieldReaction ConditionsOperation in experiment
36% With diethyl cyanophosphonate; N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20℃; for 12h;Inert atmosphere; To a suspension of MMAE (0.05 g, 0.0694 mmol) in freshly distilled dry DCM (2 ml), 6-maleimidocaproic acid (0.0221 g, 0.104 mmol) was added followed by diethylcyanophosphonate (21 muIota, 0.139 mmol) and DIPEA (37 muIota, 0.208 mmol). On addition of DIPEA, the reaction mixture became clear and was stirred at room temperature under nitrogen for 12 h, TLC [silica gel: 5percent MeOH/DCM, Rf 0.31]. The reaction mixture was diluted with DCM (30 ml) and washed with 10percent citric acid (2 X 20 ml), water (20 ml), brine (20 ml) and concentrated to dryness. The crude was purified by flash column chromatography [silica gel: 5percent MeOH/DCM] to give 6- Maleimidocaproyl-MMAE 37 as a white solid 0.023 g (36percent). MS (m/z) found 911.58 (M+1) calculated for C49H79N6O10
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