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[ CAS No. 766-46-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 766-46-1
Chemical Structure| 766-46-1
Structure of 766-46-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 766-46-1 ]

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Product Details of [ 766-46-1 ]

CAS No. :766-46-1 MDL No. :MFCD01863358
Formula : C8H5Br Boiling Point : No data available
Linear Structure Formula :- InChI Key :RVDOYUFNRDGYGU-UHFFFAOYSA-N
M.W : 181.03 Pubchem ID :602067
Synonyms :

Calculated chemistry of [ 766-46-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.08
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.32
Log Po/w (XLOGP3) : 2.86
Log Po/w (WLOGP) : 2.51
Log Po/w (MLOGP) : 3.59
Log Po/w (SILICOS-IT) : 3.15
Consensus Log Po/w : 2.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.26
Solubility : 0.1 mg/ml ; 0.000553 mol/l
Class : Soluble
Log S (Ali) : -2.52
Solubility : 0.548 mg/ml ; 0.00303 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.0845 mg/ml ; 0.000467 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 766-46-1 ]

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

Application In Synthesis of [ 766-46-1 ]

* 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.

  • Downstream synthetic route of [ 766-46-1 ]

[ 766-46-1 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 1075-35-0 ]
  • [ 941-55-9 ]
  • [ 766-46-1 ]
  • [ 1283598-88-8 ]
  • 2
  • [ 1075-35-0 ]
  • [ 941-55-9 ]
  • [ 766-46-1 ]
  • [ 1283599-11-0 ]
  • 3
  • [ 766-46-1 ]
  • [ 146137-72-6 ]
  • [ 1314582-52-9 ]
YieldReaction ConditionsOperation in experiment
92% With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine; In tetrahydrofuran; at 50℃; for 2h;Inert atmosphere; General procedure: A mixture of 2-ethynylbenzaldehyde (12a) (1.00 g, 7.68 mmol), 1-bromo-2-iodo-benzene (13a) (1.18 mL, 9.22 mmol), CuI (146 mg, 0.77 mmol), PdCl2(PPh3)2 (107 mg, 0.15 mmol), and Et3N (15 mL) in THF (15 mL) was stirred at 80 C for 2 h under argon, and filtrated through a pad of Celite. The filtrate was concentrated under reduced pressure and the residue was purified by column chromatography over silica gel with hexane-EtOAc (15:1).
  • 4
  • [ 766-46-1 ]
  • [ 192189-07-4 ]
  • tert-butyl 3-([2-bromophenyl]ethynyl)-1H-indole-1-carboxylate [ No CAS ]
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