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[ CAS No. 10537-08-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 10537-08-3
Chemical Structure| 10537-08-3
Structure of 10537-08-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 10537-08-3 ]

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Product Details of [ 10537-08-3 ]

CAS No. :10537-08-3 MDL No. :MFCD01444890
Formula : C12H8ClN Boiling Point : No data available
Linear Structure Formula :- InChI Key :LOQQFCPPDBFFSO-UHFFFAOYSA-N
M.W : 201.65 Pubchem ID :2752388
Synonyms :

Calculated chemistry of [ 10537-08-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 13
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 60.81
TPSA : 15.79 ?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) : -4.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.12
Log Po/w (XLOGP3) : 4.01
Log Po/w (WLOGP) : 3.97
Log Po/w (MLOGP) : 3.37
Log Po/w (SILICOS-IT) : 4.21
Consensus Log Po/w : 3.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.3
Solubility : 0.01 mg/ml ; 0.0000497 mol/l
Class : Moderately soluble
Log S (Ali) : -4.04
Solubility : 0.0182 mg/ml ; 0.0000904 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.58
Solubility : 0.00053 mg/ml ; 0.00000263 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.4

Safety of [ 10537-08-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 10537-08-3 ]

* 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 [ 10537-08-3 ]

[ 10537-08-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 10537-08-3 ]
  • [ 62162-97-4 ]
  • 2-chloro-9-(2-phenanthryl)carbazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
81% Under a nitrogen atmosphere, 15.7 g (77.9 mmol) of 2-chlorocarbazole, 20.02 g (77.9 mmol) of <strong>[62162-97-4]2-bromophenanthrene</strong>,, 110 g of o-xylene, 175 mg (0.8 mmol) of palladium acetate and 473 mg (2.3 mmol) of tri-tert-butylphosphine were added, and the mixture was heated at 55 ° C. for 10 minFollowed by stirring. To this solution, 16.14 g (116.8 mmol) of potassium carbonate was added, and the mixture was stirred at 135 ° C. for 5 hours. After completion of the reaction, the reaction solution was cooled to room temperature, then 50 mL of pure waterThe precipitated crystals were collected by filtration and washed with pure water and methanol to obtain 23.8 g of white crystals (yield 81percent, purity 99.6percent). From 1 H-NMR, the obtained white coloredIt was confirmed that the crystal was the desired 2-chloro-9- (2-phenanthryl) carbazole
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