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[ CAS No. 118775-69-2 ] {[proInfo.proName]}

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Chemical Structure| 118775-69-2
Chemical Structure| 118775-69-2
Structure of 118775-69-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 118775-69-2 ]

CAS No. :118775-69-2 MDL No. :MFCD19689077
Formula : C8H8BrN Boiling Point : -
Linear Structure Formula :- InChI Key :OOFYCJVNLMTQQS-UHFFFAOYSA-N
M.W : 198.06 Pubchem ID :23436808
Synonyms :

Calculated chemistry of [ 118775-69-2 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.83
TPSA : 12.89 Ų

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) : -5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.34
Log Po/w (XLOGP3) : 2.94
Log Po/w (WLOGP) : 2.88
Log Po/w (MLOGP) : 2.13
Log Po/w (SILICOS-IT) : 2.95
Consensus Log Po/w : 2.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.3
Solubility : 0.0997 mg/ml ; 0.000503 mol/l
Class : Soluble
Log S (Ali) : -2.87
Solubility : 0.266 mg/ml ; 0.00134 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.71
Solubility : 0.0382 mg/ml ; 0.000193 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 118775-69-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 118775-69-2 ]

* 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 [ 118775-69-2 ]
  • Downstream synthetic route of [ 118775-69-2 ]

[ 118775-69-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 625-92-3 ]
  • [ 126726-62-3 ]
  • [ 118775-69-2 ]
YieldReaction ConditionsOperation in experiment
52% With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; sodium carbonate decahydrate; potassium acetate In acetonitrile at 120℃; for 0.05 h; Microwave irradiation A mixture of [1,1'-bis(diphenylphosphino)ferrocene]dichloropalladium(II) dichloromethane adduct; 98.0 mass percent, potassium acetate hydrate (7.4997 mmol; 3.7 mL), sodium carbonate decahydrate(7.4997 mmol; 3.7 mL), Acetonitrile (15 mL) and 3,5-dibromopyridine (4.9998 mmol; 1184.4 mg) in 2-isopropenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (4.9998 mmol; 840.0 mg; 0.940 mL) in a pressure tube was heated under microwave at 120 °C for 3 min. The mixture was cooled to room temperature. The layers were separated. The aqueous layer was extracted with EtOAc. The combined organic layer was concentrated. The residue was purified on silica eluted with 0 to 10percent MeOH in DCM to afford 3-bromo-5-isopropenyl-pyridine as a dark tan solid (512.6mg, 52percent>).
Reference: [1] Patent: WO2014/1377, 2014, A1, . Location in patent: Page/Page column 87
  • 2
  • [ 40472-88-6 ]
  • [ 118775-69-2 ]
Reference: [1] Journal of the American Chemical Society, 1948, vol. 70, p. 2381,2383
[2] Journal of the American Chemical Society, 1948, vol. 70, p. 2381,2383
[3] Patent: WO2010/130794, 2010, A1, . Location in patent: Page/Page column 70
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