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[ CAS No. 192189-07-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 192189-07-4
Chemical Structure| 192189-07-4
Structure of 192189-07-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 192189-07-4 ]

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Product Details of [ 192189-07-4 ]

CAS No. :192189-07-4 MDL No. :MFCD05864781
Formula : C13H14INO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :LOFWPZQNSUAMCV-UHFFFAOYSA-N
M.W : 343.16 Pubchem ID :10497531
Synonyms :

Calculated chemistry of [ 192189-07-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.31
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 76.86
TPSA : 31.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.21
Log Po/w (XLOGP3) : 3.92
Log Po/w (WLOGP) : 4.03
Log Po/w (MLOGP) : 3.42
Log Po/w (SILICOS-IT) : 3.03
Consensus Log Po/w : 3.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.63
Solubility : 0.00803 mg/ml ; 0.0000234 mol/l
Class : Moderately soluble
Log S (Ali) : -4.27
Solubility : 0.0182 mg/ml ; 0.0000531 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.27
Solubility : 0.0183 mg/ml ; 0.0000535 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.64

Safety of [ 192189-07-4 ]

Signal Word:Warning Class:
Precautionary Statements:P280 UN#:
Hazard Statements:H302-H317 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 192189-07-4 ]

* 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 [ 192189-07-4 ]

[ 192189-07-4 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 26340-47-6 ]
  • [ 24424-99-5 ]
  • [ 192189-07-4 ]
YieldReaction ConditionsOperation in experiment
85% With triethylamine; In dichloromethane; at 20℃; for 12h; A solution of triethylamine (24 g, 237.6 mmol) and di-tert-butyl dicarbonate (20.75 g, 95.07 mmol) was added to a solution of 3-iodo-lH-indole (23.1 g, 95.05 mmol) in dichloromethane (200 mL) , Stirring at room temperature for 12 hours, TLC detection of raw materials disappeared. Add water, ethyl acetate extraction, combined organic phase, anhydrous sodium sulfate drying, The solvent was removed by rotary evaporation to give the product (27.7 g, yield 85%).
82% With dmap; In dichloromethane; at 20℃; for 1h; To a solution of 9 (2Og, 82mmol) in 2OmL of dry DCM was added Boc2O (2.7mg, 12.Ommoi) and DMAP (20mg, 0. i2mnmnol). The mixture was stirred at room temperature for ih. Then themixture was diluted with water (2OmL) and extracted with DCM (lOOmL). The organic layer was washed with brine (5OmL), dried over anhydrous Na2SO4, filtered and concentrated to dryness. The residue was purified by chromatograph column on silica gel to give product 10 (2.3g, yield: 82%). 1HNMR (400 MHz, CDC1): c1.66 (s. 9 H), 7.297.40 (m. 3 H), 7.72. (s, I H), 8.12 (d, J=7.6 Hz, I H).
  • 2
  • [ 135795-50-5 ]
  • [ 192189-07-4 ]
  • 5,11-dihydro-11-ethyl-2-indol-3-yl-5-methyl-6H-dipyrido[3,2-b;2',3'-e][1,4]diazepin-6-one [ No CAS ]
  • 3
  • [ 75400-67-8 ]
  • [ 192189-07-4 ]
  • 4
  • [ 192189-07-4 ]
  • [ 205885-39-8 ]
  • tert-butyl 3-((E)-2-{benzyl-[(4-methylphenyl)sulphonyl]amino}ethenyl)-1H-indole-1-carboxylate [ No CAS ]
  • 5
  • [ 192189-07-4 ]
  • [ 555153-55-4 ]
  • [ 555153-75-8 ]
  • 6
  • [ 7223-38-3 ]
  • [ 192189-07-4 ]
  • 3-[3-(dimethylamino)-prop-1-ynyl]-indole-1-carboxylic acid tert-butyl ester [ No CAS ]
  • 7
  • [ 55022-46-3 ]
  • [ 192189-07-4 ]
  • 3-[3-(toluene-4-sulfonylamino)-prop-1-ynyl]-indole-1-carboxylic acid tert-butyl ester [ No CAS ]
  • 8
  • [ 201230-82-2 ]
  • [ 192189-07-4 ]
  • [ 1066-54-2 ]
  • 3-(3-trimethylsilanyl-propynoyl)-indole-1-carboxylic acid <i>tert</i>-butyl ester [ No CAS ]
  • 10
  • [ 87-52-5 ]
  • [ 192189-07-4 ]
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