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[ CAS No. 194-59-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 194-59-2
Chemical Structure| 194-59-2
Structure of 194-59-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 194-59-2 ]

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Product Details of [ 194-59-2 ]

CAS No. :194-59-2 MDL No. :MFCD00215941
Formula : C20H13N Boiling Point : -
Linear Structure Formula :- InChI Key :STJXCDGCXVZHDU-UHFFFAOYSA-N
M.W : 267.32 Pubchem ID :9134
Synonyms :

Calculated chemistry of [ 194-59-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 21
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 90.82
TPSA : 15.79 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.5
Log Po/w (XLOGP3) : 5.89
Log Po/w (WLOGP) : 5.63
Log Po/w (MLOGP) : 4.44
Log Po/w (SILICOS-IT) : 5.6
Consensus Log Po/w : 4.81

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.95
Solubility : 0.000301 mg/ml ; 0.00000113 mol/l
Class : Moderately soluble
Log S (Ali) : -5.99
Solubility : 0.000271 mg/ml ; 0.00000101 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.31
Solubility : 0.00000131 mg/ml ; 0.0000000049 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 194-59-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335-H351-H361 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 194-59-2 ]

* 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 [ 194-59-2 ]

[ 194-59-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 2243-58-5 ]
  • [ 530-93-8 ]
  • [ 194-59-2 ]
  • 2
  • [ 2368-53-8 ]
  • [ 194-59-2 ]
  • C26H13Cl2F2N [ No CAS ]
YieldReaction ConditionsOperation in experiment
66% With caesium carbonate; In N,N-dimethyl-formamide; at 130℃; for 3h;Inert atmosphere; In an argon atmosphere,Add 25-1 (10.0g, 0.050mol) into a 500mL three-necked flask,7H-Dibenzocarbazole (13.4g, 0.050 mol) and cesium carbonate (57.5g, 0.13mol),Take 230mL of N,N-dimethylformamide (DMF) into the bottle,Warm up to 130C, stir and react for 3 hours,After cooling to room temperature, the reaction solution was added to 400 mL of saturated brine to settle,Filter, vacuum dry,The obtained solid was separated by a silica gel column to obtain product 28-1 (14.8 g, yield: 66%).
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