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Chemistry
Heterocyclic Building Blocks
Indoles
5-Chloro-2-phenyl-1H-indole
Chemistry
Heterocyclic Building Blocks
Organic Building Blocks
Indoles
Aryls Chlorides

[ CAS No. 23746-76-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 23746-76-1
Chemical Structure| 23746-76-1
Structure of 23746-76-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 23746-76-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 23746-76-1 ]

SDS Specification
Alternatived Products of [ 23746-76-1 ]

Product Details of [ 23746-76-1 ]

CAS No. :23746-76-1 MDL No. :MFCD00034706
Formula : C14H10ClN Boiling Point : -
Linear Structure Formula :- InChI Key :GQGZSWYJDNGSBE-UHFFFAOYSA-N
M.W : 227.69 Pubchem ID :1481465
Synonyms :

Calculated chemistry of [ 23746-76-1 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 68.74
TPSA : 15.79 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.46
Log Po/w (XLOGP3) : 4.34
Log Po/w (WLOGP) : 4.49
Log Po/w (MLOGP) : 3.58
Log Po/w (SILICOS-IT) : 4.75
Consensus Log Po/w : 3.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.61
Solubility : 0.00554 mg/ml ; 0.0000243 mol/l
Class : Moderately soluble
Log S (Ali) : -4.39
Solubility : 0.00935 mg/ml ; 0.0000411 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.42
Solubility : 0.000086 mg/ml ; 0.000000378 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.86

Safety of [ 23746-76-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 23746-76-1 ]

* 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 [ 23746-76-1 ]
  • Downstream synthetic route of [ 23746-76-1 ]

[ 23746-76-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 23746-76-1 ]
  • [ 719-59-5 ]
YieldReaction ConditionsOperation in experiment
59% With oxygen; caesium carbonate In dimethyl sulfoxide at 140℃; for 8 h; General procedure: A solution of 2-phenylindole (1a, 97 mg, 0.5 mmol) and Cs2CO3 (326 mg, 1.0 mmol) in DMSO (1.5 mL) was heated to 140 °C for 8 h under O2 balloon atmosphere. After the usual aqueous extractive workup and column chromatographic purification process (hexanes/Et2O, 10:1), 2-aminobenzophenone (2a) was obtained as a yellow solid, 59 mg (60 percent). Other compounds were prepared similarly, and the spectroscopic data of compounds 2a-l, 4 and 5 are as follows.
Reference： [1] Bulletin of the Korean Chemical Society, 2016, vol. 37, # 6, p. 893 - 897

Tags: 23746-76-1 synthesis path| 23746-76-1 SDS| 23746-76-1 COA| 23746-76-1 purity| 23746-76-1 application| 23746-76-1 NMR| 23746-76-1 COA| 23746-76-1 structure

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