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[ CAS No. 824429-51-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 824429-51-8
Chemical Structure| 824429-51-8
Structure of 824429-51-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 824429-51-8 ]

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Product Details of [ 824429-51-8 ]

CAS No. :824429-51-8 MDL No. :MFCD04035602
Formula : C11H16N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :QAVAWYIIXQYNEK-UHFFFAOYSA-N
M.W : 224.26 Pubchem ID :17750194
Synonyms :

Calculated chemistry of [ 824429-51-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 60.61
TPSA : 71.45 ?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) : -6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.35
Log Po/w (XLOGP3) : 1.12
Log Po/w (WLOGP) : 1.58
Log Po/w (MLOGP) : 0.3
Log Po/w (SILICOS-IT) : 1.04
Consensus Log Po/w : 1.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.88
Solubility : 2.93 mg/ml ; 0.0131 mol/l
Class : Very soluble
Log S (Ali) : -2.21
Solubility : 1.37 mg/ml ; 0.00611 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.81
Solubility : 0.344 mg/ml ; 0.00153 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.42

Safety of [ 824429-51-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 824429-51-8 ]

* 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 [ 824429-51-8 ]

[ 824429-51-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 912369-42-7 ]
  • [ 873460-09-4 ]
  • [ 877593-11-8 ]
  • [ 824429-51-8 ]
YieldReaction ConditionsOperation in experiment
ter f-butyl f2-(hvdroxymethyl)py ridin-3-yll carbamate; To methyl 3-[(tert- butoxycarbonyl)amino]pyridine-2-carboxylate and methyl 2-[(tert- butoxycarbonyl)amino]nicotinate (5.00 g, 19.8 mmol) is added THF/MeOH (30 mL/3 mL) and the reaction is cooled to 0 C whereupon sodiumborohydride (1.49 g, 39.6 mmol) is added. The reaction is warmed to rt and stirred for four hours. The reaction mixture is then EPO <DP n="132"/>dissolved in EtOAc and washed with saturated sodium bicarbonate solution. The organic layers are combined, dried over magnesium sulfate, filtered, and concentrated under reduced pressure to afford the title compound and tert-buty [3-(hydroxymethyl)pyridin-2- yljcarbamate which are separated by preparatory HPLC (5-95% MeCN/water/0.1% TFA). The desired isomer is confirmed by ID NOE NMR experiments. 1H NMR delta 8.78 (br s, IH), 8.17 (m, IH), 8.10 (d, IH), 7.27 (dd, IH), 4.64 (s, 2H), 1.46 (s, 9H). LCMS (ES, M+H=225).
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