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[ CAS No. 128868-60-0 ] {[proInfo.proName]}

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Chemical Structure| 128868-60-0
Chemical Structure| 128868-60-0
Structure of 128868-60-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 128868-60-0 ]

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Product Details of [ 128868-60-0 ]

CAS No. :128868-60-0 MDL No. :MFCD09056755
Formula : C8H5BrO Boiling Point : No data available
Linear Structure Formula :- InChI Key :YFKGZOJEQUDHAD-UHFFFAOYSA-N
M.W : 197.03 Pubchem ID :15158721
Synonyms :

Calculated chemistry of [ 128868-60-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.91
TPSA : 13.14 ?2

Pharmacokinetics

GI absorption : High
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) : -5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.26
Log Po/w (XLOGP3) : 3.02
Log Po/w (WLOGP) : 3.2
Log Po/w (MLOGP) : 2.31
Log Po/w (SILICOS-IT) : 3.12
Consensus Log Po/w : 2.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.63
Solubility : 0.0462 mg/ml ; 0.000234 mol/l
Class : Soluble
Log S (Ali) : -2.96
Solubility : 0.216 mg/ml ; 0.00109 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.14
Solubility : 0.0142 mg/ml ; 0.0000719 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.55

Safety of [ 128868-60-0 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 128868-60-0 ]

* 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 [ 128868-60-0 ]

[ 128868-60-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 557-21-1 ]
  • [ 128868-60-0 ]
  • [ 95333-17-8 ]
YieldReaction ConditionsOperation in experiment
With tetrakis(triphenylphosphine) palladium(0); In N,N-dimethyl acetamide; at 140℃; for 12h;Inert atmosphere; To a solution of 4-bromobenzofuran (5.20 g, 13.2 mmol, 1.00 equiv) in DMAC (50.0 mL) was added zinc cyanide (6.85 g, 58.3 mmol, 4.42 equiv) and Pd(PPh3)4 (1.52 g, 1.32 mmol, 0.100 equiv). The mixture was stirred at 140 C for 12 h under a nitrogen atmosphere. The reaction mixture was diluted with ethyl acetate (80.0 mL), washed with brine (50.0 mL x 3), dried over anhydrous sodium sulfate, filtered and concentrated under reduced pressure to give a residue. The crude material was purified by column chromatography (petroleum ether / ethyl acetate = 50 / 1 to 0 / 1) to afford benzofuran-4-carbonitrile (1.60 g, 10.1 mmol, 76.2% yield, 90.0% purity) as a light-yellow oil. 1H NMR (400MHz, CDC13) d = 7.80 (d, J=2.0 Hz, 1H), 7.75 (d, =8.4 Hz, 1H), 7.60 (d, J=8.0 Hz, 1H), 7.38 (t, J=8.4 Hz, 1H), 7.03 - 7.00 (m, 1H).
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