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[ CAS No. 955376-51-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 955376-51-9
Chemical Structure| 955376-51-9
Structure of 955376-51-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 955376-51-9 ]

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Product Details of [ 955376-51-9 ]

CAS No. :955376-51-9 MDL No. :MFCD11877992
Formula : C8H8N2O Boiling Point : -
Linear Structure Formula :- InChI Key :HLTPJCOHIDPWTP-UHFFFAOYSA-N
M.W : 148.16 Pubchem ID :21684876
Synonyms :

Calculated chemistry of [ 955376-51-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.68
TPSA : 26.53 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 1.73
Log Po/w (WLOGP) : 1.34
Log Po/w (MLOGP) : 0.44
Log Po/w (SILICOS-IT) : 0.93
Consensus Log Po/w : 1.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.39
Solubility : 0.606 mg/ml ; 0.00409 mol/l
Class : Soluble
Log S (Ali) : -1.9
Solubility : 1.85 mg/ml ; 0.0125 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.19
Solubility : 0.95 mg/ml ; 0.00641 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 955376-51-9 ]

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

Application In Synthesis of [ 955376-51-9 ]

* 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 [ 955376-51-9 ]

[ 955376-51-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 107-20-0 ]
  • [ 10167-97-2 ]
  • [ 955376-51-9 ]
YieldReaction ConditionsOperation in experiment
15 g With sodium hydrogencarbonate; In methanol; water; for 2h;Reflux; To a solution of 5-methoxypyridin-2-amine (15.0 g) in methanol (40 mL) and water (20 mL) was added 2-chloroacetaldehyde (25.0 g) and sodium bicarbonate (10.2 g). The mixture was stirred under reflux for 2 hours, and then concentrated. The residue was partionedbetween EA and aq. NaH CO3 solution. The organic layer was concentrated and purified by column chromatography to afford 6-methoxyimidazo[1 ,2-a]pyridine (15.0 g).
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