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[ CAS No. 885519-01-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 885519-01-7
Chemical Structure| 885519-01-7
Structure of 885519-01-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 885519-01-7 ]

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Product Citations

Product Details of [ 885519-01-7 ]

CAS No. :885519-01-7 MDL No. :MFCD07781351
Formula : C8H5BrClN Boiling Point : No data available
Linear Structure Formula :- InChI Key :JSFRDTNSPFYYTQ-UHFFFAOYSA-N
M.W : 230.49 Pubchem ID :24728099
Synonyms :

Calculated chemistry of [ 885519-01-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.01
TPSA : 15.79 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.07
Log Po/w (XLOGP3) : 3.37
Log Po/w (WLOGP) : 3.58
Log Po/w (MLOGP) : 2.87
Log Po/w (SILICOS-IT) : 3.84
Consensus Log Po/w : 3.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.0
Solubility : 0.0232 mg/ml ; 0.000101 mol/l
Class : Soluble
Log S (Ali) : -3.38
Solubility : 0.0961 mg/ml ; 0.000417 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.76
Solubility : 0.00401 mg/ml ; 0.0000174 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 885519-01-7 ]

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

Application In Synthesis of [ 885519-01-7 ]

* 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 [ 885519-01-7 ]

[ 885519-01-7 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 885519-01-7 ]
  • [ 1312012-05-7 ]
  • 2
  • [ 885519-01-7 ]
  • [ 350800-81-6 ]
  • 3
  • [ 885519-01-7 ]
  • [ 761446-44-0 ]
  • 4-chloro-6-(1-methyl-1H-pyrazol-4-yl)-1H-indole [ No CAS ]
YieldReaction ConditionsOperation in experiment
76% With bis-triphenylphosphine-palladium(II) chloride; sodium carbonate; In 1,2-dimethoxyethane; water; at 120℃; for 12h;Inert atmosphere; To a solution of <strong>[885519-01-7]6-bromo-4-chloro-1H-indole</strong> (500 mg, 2.17 mmol), 1-methyl-4-(4,4,5,5-tetramcthyl-I ,3,2-dioxaborolan-2-yl)-1H-pyrazole (0.54 g, 2.60 mmol) and Na2CO3 (0.69 g,6.51 minol) in DME/T-120 (10 mL, 4: 1) was added bis(triphenylphosphine)palladium(II) dichloride (140 mg, 0.22 mmol). The mixture was heated to 120 C for 12 h under a nitrogen the mixture was extracted with EtOAc (10 mL x3). The combined organic layers werewashed with sat. aq. NaHCO3 (10 mL x 3), dried over anhydrous Na2SO4 and concentrated in vacuo. The crude residue was purified by silica gel chromatography (petroleum ether EtOAc= 3: 1) to give the title compound (0.38 g, 76%) as a light yellow solid.
  • 4
  • [ 885519-01-7 ]
  • 4-chloro-6-(1-methyl-1H-pyrazol-4-yl)indoline [ No CAS ]
  • 5
  • [ 885519-01-7 ]
  • 1-[3-[4-chloro-6-(1-methylpyrazol-4-yl)indolin-1-yl]-4-tetrahydrofuran-3-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone [ No CAS ]
  • 6
  • [ 885519-01-7 ]
  • 1,4-diphenyl-1,10-dihydropyrrolo[2,3-a]carbazole [ No CAS ]
  • 7
  • [ 885519-01-7 ]
  • C41H27N5 [ No CAS ]
  • 8
  • [ 885519-01-7 ]
  • 4-chloro-6-(2-nitrophenyl)-1-phenyl-1H-indole [ No CAS ]
  • 9
  • [ 885519-01-7 ]
  • 4-chloro-1-phenyl-1,10-dihydropyrrolo[2,3-a]carbazole [ No CAS ]
  • 10
  • [ 885519-01-7 ]
  • 1-benzyl-4-chloro-6-(2-nitrophenyl)-1H-indole [ No CAS ]
  • 11
  • [ 885519-01-7 ]
  • 1-benzyl-4-chloro-1,10-dihydropyrrolo[2,3-a]carbazole [ No CAS ]
  • 12
  • [ 885519-01-7 ]
  • 1-benzyl-4-chloro-10-phenyl-1,10-dihydropyrrolo[2,3-a]carbazole [ No CAS ]
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Technical Information

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[ 885519-01-7 ]

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Indoles

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