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[ CAS No. 16115-80-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 16115-80-3
Chemical Structure| 16115-80-3
Structure of 16115-80-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 16115-80-3 ]

Related Doc. of [ 16115-80-3 ]

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Product Details of [ 16115-80-3 ]

CAS No. :16115-80-3 MDL No. :MFCD00038880
Formula : C5H10ClNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :QWNDKNJSEWOEDM-UHFFFAOYSA-N
M.W : 183.59 Pubchem ID :2734846
Synonyms :

Calculated chemistry of [ 16115-80-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.39
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) : -7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.13
Log Po/w (WLOGP) : -0.54
Log Po/w (MLOGP) : -0.58
Log Po/w (SILICOS-IT) : -0.89
Consensus Log Po/w : -0.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.8
Solubility : 29.4 mg/ml ; 0.16 mol/l
Class : Very soluble
Log S (Ali) : -1.34
Solubility : 8.45 mg/ml ; 0.046 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.3
Solubility : 365.0 mg/ml ; 1.99 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 16115-80-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 16115-80-3 ]

* 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 [ 16115-80-3 ]

[ 16115-80-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 16115-80-3 ]
  • [ 1074-79-9 ]
  • 2-[(1-Acetyl-pyrrolidine-2-carbonyl)-amino]-malonic acid dimethyl ester [ No CAS ]
  • 2
  • [ 13984-53-7 ]
  • [ 16115-80-3 ]
  • [ 2386-37-0 ]
YieldReaction ConditionsOperation in experiment
28% With acetic acid; for 3.5h;Heating / reflux; b) Preparation of the Compound of Formula (5): A 4.5 l Keller round-bottomed flask equipped with a reflux condenser, a thermometer, a dropping funnel and an argon conduit is loaded with acetic acid (1.30 l) and refluxed. A solution of a mixture of compound (6) (248.71 g, 1.34 mol) and of dimethyl aminomalonate hydrochloride (367.50 g, 1.74 mol) in acetic acid (0.85 l) is added dropwise to the mixture at reflux, over 1 h. The mixture is again refluxed for 2.5 h. The conversion is followed by HPLC. The reaction mixture is cooled to ambient temperature and the acetic acid is eliminated by distillation under reduced pressure. The dark crude product is triturated with water (4.5 l), which is added slowly, portionwise. The mixture is mechanically stirred for a further 1 h and is then filtered, and the filtration cake is washed with water (1 l). The recrystallization of the dark gray crude product is carried out from ethanol/water (350/350 ml) by refluxing and then cooling to 10 C. The precipitate is isolated by filtration and washed with ethanol/water (4×100/100 ml). The product is dried under reduced pressure at ambient temperature, to give the compound (5) (95.00 g, 28%) in the form of a light purple-colored solid.1H NMR (300 MHz, CDCl3): 1.34 (t, CH3), 2.21 (s, CH3), 2.27 (s, CH3), 2.43 (t, CH2), 2.70 (t, CH2), 3.66 (s, CH3), 4.29 (q, CH2), 8.60 (broad singlet, NH2).
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