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[ CAS No. 619329-27-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 619329-27-0
Chemical Structure| 619329-27-0
Structure of 619329-27-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 619329-27-0 ]

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Product Citations

Product Details of [ 619329-27-0 ]

CAS No. :619329-27-0 MDL No. :MFCD23701841
Formula : C5H11ClN2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :XPEDQFDKJGKRPU-UHFFFAOYSA-N
M.W : 150.61 Pubchem ID :69763046
Synonyms :

Calculated chemistry of [ 619329-27-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 38.38
TPSA : 59.1 ?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) : -6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.44
Log Po/w (WLOGP) : 0.9
Log Po/w (MLOGP) : 0.0
Log Po/w (SILICOS-IT) : 0.43
Consensus Log Po/w : 0.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.98
Solubility : 15.6 mg/ml ; 0.104 mol/l
Class : Very soluble
Log S (Ali) : -1.25
Solubility : 8.49 mg/ml ; 0.0564 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.18
Solubility : 100.0 mg/ml ; 0.667 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.34

Safety of [ 619329-27-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 619329-27-0 ]

* 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 [ 619329-27-0 ]

[ 619329-27-0 ] Synthesis Path-Downstream   1~2

  • 2
  • [ 37443-42-8 ]
  • [ 619329-27-0 ]
YieldReaction ConditionsOperation in experiment
69% With trimethylaluminum; ammonium chloride; In hexane; toluene; at 0 - 80℃; Example 3A; Tetrahydro-2-furancarboximidamide hydrochloride; 41.1 g (768 mmol, 5 equiv.) ammonium chloride are suspended in 400 ml of dry toluene under an argon atmosphere, and the mixture is cooled to 0C. 385 ml (768 mmol, 5 equiv. ) of a 2 M solution of trimethylaluminium in hexane are added dropwise, and the reaction mixture is stirred at room temperature until no more evolution of gas is observed. After addition of 20 g (154 mmol, 1 equiv. ) methyl tetrahydro-2-furancarboxylate, the mixture is stirred at 80C bath temperature over night. It is then cooled down to 0C, and 200 ml of methanol are added with con- sequent stirring for 1 hour at room temperature. After filtration, the solid is washed with methanol for several times and the solution is evaporated to dryness in vacuo. Yield: 15.9 g (69%)
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Related Parent Nucleus of
[ 619329-27-0 ]

Tetrahydrofurans

Chemical Structure| 688000-41-1

[ 688000-41-1 ]

Tetrahydrofuran-2-carboximidamide

Similarity: 0.97

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