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[ CAS No. 1213269-23-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1213269-23-8
Chemical Structure| 1213269-23-8
Structure of 1213269-23-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1213269-23-8 ]

CAS No. :1213269-23-8 MDL No. :MFCD16621244
Formula : C25H27ClN6O3 Boiling Point : -
Linear Structure Formula :- InChI Key :ITTRLTNMFYIYPA-UHFFFAOYSA-N
M.W : 494.97 Pubchem ID :44607530
Synonyms :

Calculated chemistry of [ 1213269-23-8 ]

Physicochemical Properties

Num. heavy atoms : 35
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.24
Num. rotatable bonds : 9
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 144.5
TPSA : 91.85 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.24
Log Po/w (XLOGP3) : 4.24
Log Po/w (WLOGP) : 3.6
Log Po/w (MLOGP) : 2.4
Log Po/w (SILICOS-IT) : 2.95
Consensus Log Po/w : 3.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.37
Solubility : 0.00213 mg/ml ; 0.0000043 mol/l
Class : Moderately soluble
Log S (Ali) : -5.88
Solubility : 0.000653 mg/ml ; 0.00000132 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.67
Solubility : 0.0000107 mg/ml ; 0.0000000216 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.9

Safety of [ 1213269-23-8 ]

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 [ 1213269-23-8 ]

* 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.

  • Upstream synthesis route of [ 1213269-23-8 ]
  • Downstream synthetic route of [ 1213269-23-8 ]

[ 1213269-23-8 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 1213269-26-1 ]
  • [ 814-68-6 ]
  • [ 1213269-23-8 ]
YieldReaction ConditionsOperation in experiment
36% With N-ethyl-N,N-diisopropylamine In dichloromethane at 0℃; for 2 h; General procedure: Acryloyl chloride (60 µL, 0.68 mmol) was added dropwise to a solution of amine 4, 14 or 25 (300 mg, 0.68 mmol) and diisopropyethylamine (120 µL, 0.68 mmol) in dichloromethane (10 mL) at 0 °C. The reaction was stirred for 2 h. Then water (10 mL) was added to the reaction mixture and extracted three times with dichloromethane (3 x 6 mL). The combined organic extracts was dried over anhydrous sodium sulfate and concentrated to give a pale white solid. The crude product was purified by flash column chromatography using dichloromethane-methanol (98:2) to obtain the pure acrylamide 1, 2 or 23 as white solids in yields ranging from 31 - 36percent.
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 21, p. 4832 - 4837
[2] Patent: WO2010/129053, 2010, A2, . Location in patent: Page/Page column 124-125
[3] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 2, p. 638 - 643
[4] European Journal of Medicinal Chemistry, 2014, vol. 77, p. 75 - 83
  • 2
  • [ 122833-04-9 ]
  • [ 1213269-23-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 2, p. 638 - 643
[2] European Journal of Medicinal Chemistry, 2014, vol. 77, p. 75 - 83
[3] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 21, p. 4832 - 4837
  • 3
  • [ 76661-24-0 ]
  • [ 1213269-23-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 2, p. 638 - 643
[2] European Journal of Medicinal Chemistry, 2014, vol. 77, p. 75 - 83
[3] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 21, p. 4832 - 4837
  • 4
  • [ 554-84-7 ]
  • [ 1213269-23-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 2, p. 638 - 643
[2] European Journal of Medicinal Chemistry, 2014, vol. 77, p. 75 - 83
[3] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 21, p. 4832 - 4837
  • 5
  • [ 1213269-25-0 ]
  • [ 1213269-23-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 2, p. 638 - 643
[2] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 21, p. 4832 - 4837
  • 6
  • [ 448-19-1 ]
  • [ 1213269-23-8 ]
Reference: [1] European Journal of Medicinal Chemistry, 2014, vol. 77, p. 75 - 83
[2] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 21, p. 4832 - 4837
  • 7
  • [ 446-36-6 ]
  • [ 1213269-23-8 ]
Reference: [1] European Journal of Medicinal Chemistry, 2014, vol. 77, p. 75 - 83
  • 8
  • [ 109-01-3 ]
  • [ 1213269-23-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 21, p. 4832 - 4837
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