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[ CAS No. 13997-19-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 13997-19-8
Chemical Structure| 13997-19-8
Structure of 13997-19-8 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 13997-19-8 ]

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Product Details of [ 13997-19-8 ]

CAS No. :13997-19-8 MDL No. :MFCD00867198
Formula : C22H23NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :NNOPDLNHPOLRRE-UHFFFAOYSA-N
M.W : 365.42 Pubchem ID :26383
Synonyms :

Calculated chemistry of [ 13997-19-8 ]

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.27
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 106.21
TPSA : 68.39 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.36
Log Po/w (XLOGP3) : 4.97
Log Po/w (WLOGP) : 4.08
Log Po/w (MLOGP) : 2.62
Log Po/w (SILICOS-IT) : 5.65
Consensus Log Po/w : 4.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.15
Solubility : 0.0026 mg/ml ; 0.00000712 mol/l
Class : Moderately soluble
Log S (Ali) : -6.14
Solubility : 0.000262 mg/ml ; 0.000000717 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.9
Solubility : 0.00000462 mg/ml ; 0.0000000126 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 2.8

Safety of [ 13997-19-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P273-P301+P312-P330 UN#:N/A
Hazard Statements:H302-H413 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 13997-19-8 ]

* 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 [ 13997-19-8 ]

[ 13997-19-8 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 67-56-1 ]
  • [ 94278-93-0 ]
  • [ 13997-19-8 ]
YieldReaction ConditionsOperation in experiment
95.2% With dichlorosulfoxide for 0.5h; Reflux; 3 Example 3: Preparation of Compound 1 Take 44 g of compound 8, add it to 760 g of methanol, cool it to 0-5 °C, add 135.6 g of thionyl chloride dropwise, stir for 30 min, heat up to reflux, keep the temperature for 24 h, cool down to room temperature after the reaction, pour it into 1000 g Quenched in 5% sodium bicarbonate solution, a large amount of solid was precipitated, stirred for 30 min, filtered, and the filter cake was washed with water and dried to obtain a crude product of compound 1, which was then recrystallized with DMF to obtain 44.9 g of compound 1 with a yield of 95.2%.
  • 2
  • [ 218134-89-5 ]
  • [ 13997-19-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: sodium hydroxide / lithium hydroxide monohydrate; ethyl acetate / 0.5 h 1.2: 2 h / 80 °C 2.1: Petroleum ether / 250 - 255 °C 3.1: potassium hydroxide; lithium hydroxide monohydrate / ethanol / 3 h / Reflux 4.1: dichlorosulfoxide / 0.5 h / Reflux
  • 3
  • [ 2759285-47-5 ]
  • [ 13997-19-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: Petroleum ether / 250 - 255 °C 2: potassium hydroxide; lithium hydroxide monohydrate / ethanol / 3 h / Reflux 3: dichlorosulfoxide / 0.5 h / Reflux
  • 4
  • [ 196312-51-3 ]
  • [ 13997-19-8 ]
YieldReaction ConditionsOperation in experiment
82.2% In diphenylether at 255℃; 1-7 Example 1: Take 120g of compound 2, dissolve it in 600g of diphenyl ether, mix it into a homogeneous phase, and pump it into a tubular reactor (inner diameter 4mm, length 2m) with a constant-flow pump, the reactor temperature is 255 ° C, and the reaction residence time is 4min , the outlet liquid was collected, and the conversion rate was 88.3% detected by HPLC. After the liquid was cooled to separate out the solid, 600 g of petroleum ether was added to stir and disperse, and the crude product was filtered to obtain 90.7 g of the product with a yield of 82.2%.
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