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[ CAS No. 42105-26-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 42105-26-0
Chemical Structure| 42105-26-0
Structure of 42105-26-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 42105-26-0 ]

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Product Details of [ 42105-26-0 ]

CAS No. :42105-26-0 MDL No. :MFCD08752577
Formula : C4H8ClN Boiling Point : No data available
Linear Structure Formula :- InChI Key :YSJBFJIMQKWSDK-UHFFFAOYSA-N
M.W : 105.57 Pubchem ID :12632905
Synonyms :

Calculated chemistry of [ 42105-26-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 29.18
TPSA : 26.02 ?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 : Yes
Log Kp (skin permeation) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.6
Log Po/w (WLOGP) : 0.85
Log Po/w (MLOGP) : 1.01
Log Po/w (SILICOS-IT) : -0.14
Consensus Log Po/w : 0.46

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.87
Solubility : 14.2 mg/ml ; 0.134 mol/l
Class : Very soluble
Log S (Ali) : -0.72
Solubility : 20.1 mg/ml ; 0.19 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.11
Solubility : 135.0 mg/ml ; 1.28 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.55

Safety of [ 42105-26-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P272-P280-P302+P352-P333+P313-P363-P501 UN#:
Hazard Statements:H317 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 42105-26-0 ]

* 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 [ 42105-26-0 ]

[ 42105-26-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 42105-26-0 ]
  • [ 34231-77-1 ]
  • N-(1-methylprop-2-ynyl)pyridazine-4-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In methanol; at 100℃; for 2h;Microwave irradiation; To a mixture of <strong>[34231-77-1]methyl pyridazine-4-carboxylate</strong> (1 .00 g) in methanol (4 ml_) was added 1-methylprop- 2-ynylammonium chloride (2.29 g) and A/,A/-diisopropylethylamine (3.92 ml_), followed by heating at 100C under microwave irradiation for 2 hours. After cooling to room temperature the reaction mixture was concentrated and purified by silica gel chromatography eluting with ethyl acetate to afford N-( 1- methylprop-2-ynyl)pyridazine-4-carboxamide. (0792) NMR (400MHz, CDCIs) 9.49-9.67 (m, 1 H) 9.38 (dd, 1 H) 7.87 (dd, 1 H) 6.83-7.07 (m, 1 H) 4.94-5.13 (m, 1 H) 2.37 (d, 1 H) 1.48-1.63 (m, 3H)
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