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[ CAS No. 244-76-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 244-76-8
Chemical Structure| 244-76-8
Structure of 244-76-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 244-76-8 ]

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Product Details of [ 244-76-8 ]

CAS No. :244-76-8 MDL No. :MFCD00473709
Formula : C11H8N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :BPMFPOGUJAAYHL-UHFFFAOYSA-N
M.W : 168.20 Pubchem ID :67486
Synonyms :

Calculated chemistry of [ 244-76-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 13
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.6
TPSA : 28.68 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.6
Log Po/w (XLOGP3) : 2.95
Log Po/w (WLOGP) : 2.72
Log Po/w (MLOGP) : 2.3
Log Po/w (SILICOS-IT) : 3.09
Consensus Log Po/w : 2.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.48
Solubility : 0.0555 mg/ml ; 0.00033 mol/l
Class : Soluble
Log S (Ali) : -3.21
Solubility : 0.103 mg/ml ; 0.00061 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.58
Solubility : 0.00443 mg/ml ; 0.0000264 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.27

Safety of [ 244-76-8 ]

Signal Word:Warning Class:
Precautionary Statements:P280 UN#:
Hazard Statements:H302-H317 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 244-76-8 ]

* 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 [ 244-76-8 ]

[ 244-76-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 244-76-8 ]
  • [ 298709-29-2 ]
  • C28H16N6 [ No CAS ]
  • 2
  • [ 244-76-8 ]
  • [ 2620-76-0 ]
  • C30H20N4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% With potassium phosphate; copper(l) iodide; (-)-(1R,2R)-diaminocyclohexane; In N,N-dimethyl acetamide; at 175℃;Inert atmosphere; 2.1Weigh 2.03 g of pyridinium, 4.18 g of TM-2, 1.14 g of CuI, 1.36 g of cyclohexanediamine,7.63g K3PO4 was dissolved in 100mL of DMAC. After charging and discharging nitrogen for 3 times, set the temperature to 175 C.Turn on the reaction;2.2After the reaction was completed, after cooling to room temperature, the cake was plated with silica gel and diatomaceous earth, and the reaction mixture was filtered.Concentrating the reaction solution to give a brown solid;2.3 Add 7g silica gel powder to mix and sample, and pass the column to solid 3.1g, yield 60%, HPLC=99%;
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[ 244-76-8 ]

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A1269743[ 1189983-12-7 ]

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Reason: Stable Isotope

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