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[ CAS No. 1218942-37-0 ] {[proInfo.proName]}

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Chemical Structure| 1218942-37-0
Chemical Structure| 1218942-37-0
Structure of 1218942-37-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1218942-37-0 ]

CAS No. :1218942-37-0 MDL No. :
Formula : C21H19ClN4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :RGYQPQARIQKJKH-UHFFFAOYSA-N
M.W : 394.85 Pubchem ID :58496428
Synonyms :

Calculated chemistry of [ 1218942-37-0 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 21
Fraction Csp3 : 0.14
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 114.07
TPSA : 63.03 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.44
Log Po/w (XLOGP3) : 3.18
Log Po/w (WLOGP) : 3.4
Log Po/w (MLOGP) : 3.79
Log Po/w (SILICOS-IT) : 3.47
Consensus Log Po/w : 3.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.65
Solubility : 0.00887 mg/ml ; 0.0000225 mol/l
Class : Moderately soluble
Log S (Ali) : -4.17
Solubility : 0.0264 mg/ml ; 0.0000669 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.78
Solubility : 0.000066 mg/ml ; 0.000000167 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.08

Safety of [ 1218942-37-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1218942-37-0 ]

* 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 [ 1218942-37-0 ]

[ 1218942-37-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1218942-37-0 ]
  • [ 2044974-52-7 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride In ethanol; water at 50℃; 1 Example 1: Comparison of the salt form and the free base form HCl salt 2-(2-chlorophenyl)-4-[3-(dimethylamino)phenyl]-5-methyl-lH-pyrazolo[4,3-c] pyridine-3,6(2H,5H)-dione was prepared as an HCl salt as follows: The free base is initially solubilized in ethanol. An appropriate volume of a HCl IN solution (in water) is added to a certain volume of the freebase solution in ethanol so that the free base and its counter ion are in an equimolar ratio. The mixture is stirred at 50°C for a few minutes and then the solvents are removed under vacuum.
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