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[ CAS No. 1196156-54-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1196156-54-3
Chemical Structure| 1196156-54-3
Chemical Structure| 1196156-54-3
Structure of 1196156-54-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1196156-54-3 ]

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Product Details of [ 1196156-54-3 ]

CAS No. :1196156-54-3 MDL No. :MFCD13189843
Formula : C10H14N2O Boiling Point : -
Linear Structure Formula :- InChI Key :CZCIYWVYEADJPW-UHFFFAOYSA-N
M.W : 178.23 Pubchem ID :72212485
Synonyms :

Calculated chemistry of [ 1196156-54-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.72
TPSA : 34.15 Ų

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) : -6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.44
Log Po/w (XLOGP3) : 0.95
Log Po/w (WLOGP) : 0.79
Log Po/w (MLOGP) : 0.97
Log Po/w (SILICOS-IT) : 1.95
Consensus Log Po/w : 1.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.75
Solubility : 3.15 mg/ml ; 0.0177 mol/l
Class : Very soluble
Log S (Ali) : -1.25
Solubility : 9.93 mg/ml ; 0.0557 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.08
Solubility : 0.148 mg/ml ; 0.00083 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.53

Safety of [ 1196156-54-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1196156-54-3 ]

* 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 [ 1196156-54-3 ]

[ 1196156-54-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1430091-84-1 ]
  • [ 1196156-54-3 ]
YieldReaction ConditionsOperation in experiment
150 mg With tetrakis(triphenylphosphine) palladium(0); 1,3-dimethylbarbituric acid In dichloromethane at 40℃; 1.1.6.3 1 .6.3 Synthesis of 2-methoxy-6-(pyrrolidin-3-yl)pyridine a1 -59. To a solution of 2-methoxy-6-[1 -(prop-2-en-1-yl)pyrrolidin-3-yl]pyridine a1 -55 (218 mg, 1 mmol, 1 eq) in dichloromethane (3 ml) are added 1 ,3-dimethylbarbituric acid (470 mg, 3 mmol, 3 eq) and Pd(PP i3)4 (20 mg) and the mixture is warmed overnight at 40°C. The reaction mixture is loaded on an ion exchange acidic resin cartridge, washed with methanol (2x50 ml) and then released with a 1 M solution of ammonia in methanol (20 ml) to afford 150 mg of crude 2-methoxy-6-(pyrrolidin-3-yl)pyridine a1 -59 that is used in the next step without any further purification.Yield: 84 %.
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