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[ CAS No. 21187-98-4 ] {[proInfo.proName]}

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Chemical Structure| 21187-98-4
Chemical Structure| 21187-98-4
Structure of 21187-98-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 21187-98-4 ]

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Product Details of [ 21187-98-4 ]

CAS No. :21187-98-4 MDL No. :MFCD00409893
Formula : C15H21N3O3S Boiling Point : -
Linear Structure Formula :- InChI Key :BOVGTQGAOIONJV-UHFFFAOYSA-N
M.W : 323.41 Pubchem ID :3475
Synonyms :
S1702;SE1702;S-852;Diaikron;Nordialex;Glimicron;Diamicron
Chemical Name :1-(Hexahydrocyclopenta[c]pyrrol-2(1H)-yl)-3-[(4-methylphenyl)sulfonyl]urea

Calculated chemistry of [ 21187-98-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.53
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 86.93
TPSA : 86.89 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.96
Log Po/w (XLOGP3) : 1.48
Log Po/w (WLOGP) : 2.33
Log Po/w (MLOGP) : 1.61
Log Po/w (SILICOS-IT) : 0.2
Consensus Log Po/w : 1.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.65
Solubility : 0.725 mg/ml ; 0.00224 mol/l
Class : Soluble
Log S (Ali) : -2.91
Solubility : 0.396 mg/ml ; 0.00123 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.55
Solubility : 0.0905 mg/ml ; 0.00028 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.52

Safety of [ 21187-98-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312+P330-P501 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 21187-98-4 ]

* 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 [ 21187-98-4 ]

[ 21187-98-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 58108-05-7 ]
  • [ 1694-06-0 ]
  • [ 21187-98-4 ]
YieldReaction ConditionsOperation in experiment
86% In toluene; for 3.0h;Reflux; To a 250 mL three-necked flask was added N-amino-3-azabicyclo [3.3.0] octane hydrochloride prepared in Example 6 (2)20 g of <strong>[1694-06-0]p-toluenesulfonylurea</strong>, 100 ml of toluene and heated under reflux for 3 hours. After the completion of the reaction,The toluene was distilled off under reduced pressure, 100 ml of water was added, and the crystals were stirred at room temperature for 12 hours. The solid was filtered,Recrystallization from ethyl acetate and drying under vacuum at 80 ° C for 15 h gave 37 g of product, yield 86percent.
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