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[ CAS No. 2725-82-8 ] {[proInfo.proName]}

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Chemical Structure| 2725-82-8
Chemical Structure| 2725-82-8
Structure of 2725-82-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2725-82-8 ]

CAS No. :2725-82-8 MDL No. :MFCD00156128
Formula : C8H9Br Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZRFJYAZQMFCUIX-UHFFFAOYSA-N
M.W : 185.06 Pubchem ID :123170
Synonyms :

Calculated chemistry of [ 2725-82-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.91
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) : -4.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.47
Log Po/w (XLOGP3) : 3.45
Log Po/w (WLOGP) : 3.01
Log Po/w (MLOGP) : 3.68
Log Po/w (SILICOS-IT) : 3.32
Consensus Log Po/w : 3.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.59
Solubility : 0.0478 mg/ml ; 0.000258 mol/l
Class : Soluble
Log S (Ali) : -3.13
Solubility : 0.137 mg/ml ; 0.000739 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.04
Solubility : 0.0168 mg/ml ; 0.0000908 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.22

Safety of [ 2725-82-8 ]

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

Application In Synthesis of [ 2725-82-8 ]

* 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 [ 2725-82-8 ]

[ 2725-82-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 2725-82-8 ]
  • [ 557-21-1 ]
  • [ 34136-57-7 ]
YieldReaction ConditionsOperation in experiment
62% at 80℃; for 12 h; Commercially available 1-brom-3-ethyl-benzene (1.1 g), zinc cyanide (508 mg), tetrakis-(triphenylphospine)palladium (333 mg) were dissolved in dry toluene (8 mL), degassed and stirred at 80° C. in a sealed pressure tube under argon. After 12 h the mixture was concentrated to dryness. The remaining residues was purified by column chromatography (silica, cyclohexane/EtOAc, 95:5) to afford the title compound (470 mg; 62percent). [MH]+=132.
Reference： [1] Patent: US2006/173183, 2006, A1, . Location in patent: Page/Page column 82
[2] Patent: US2005/272779, 2005, A1, . Location in patent: Page/Page column 57
[3] Patent: WO2004/14881, 2004, A2, . Location in patent: Page 99
  • 2
  • [ 557-21-1 ]
  • [ 2725-82-8 ]
  • [ 34136-57-7 ]
YieldReaction ConditionsOperation in experiment
76% With tetrakis(triphenylphosphine) palladium(0) In N,N-dimethyl-formamide at 80℃; for 4 h; Inert atmosphere (Step 1)
A suspension of 1-bromo-3-ethylbenzene (2.00 g, 10.8 mmol), zinc cyanide (698 mg, 5.94 mmol) and tetrakis(triphenylphosphine)palladium (624 mg, 0.540 mmol) in DMF (20 mL) was stirred at 80° C. for 4 hrs. under an argon atmosphere.
The reaction mixture was concentrated under reduced pressure and ethanol was added to the concentrated residue.
The insoluble material was filtered off and the filtrate was concentrated to give 3-ethylbenzonitrile as a brown oil (1.07 g, 76percent).
Reference： [1] Patent: US2015/329556, 2015, A1, . Location in patent: Paragraph 1881-1882
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