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[ CAS No. 2005-43-8 ] {[proInfo.proName]}

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Chemical Structure| 2005-43-8
Chemical Structure| 2005-43-8
Structure of 2005-43-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2005-43-8 ]

CAS No. :2005-43-8 MDL No. :MFCD00234480
Formula : C9H6BrN Boiling Point : -
Linear Structure Formula :- InChI Key :QKJAZPHKNWSXDF-UHFFFAOYSA-N
M.W : 208.06 Pubchem ID :2762756
Synonyms :

Calculated chemistry of [ 2005-43-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.44
TPSA : 12.89 ?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) : -5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.18
Log Po/w (XLOGP3) : 3.24
Log Po/w (WLOGP) : 3.0
Log Po/w (MLOGP) : 2.56
Log Po/w (SILICOS-IT) : 3.17
Consensus Log Po/w : 2.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.84
Solubility : 0.0298 mg/ml ; 0.000143 mol/l
Class : Soluble
Log S (Ali) : -3.18
Solubility : 0.136 mg/ml ; 0.000655 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.56
Solubility : 0.00574 mg/ml ; 0.0000276 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.62

Safety of [ 2005-43-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2005-43-8 ]

* 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.

  • Downstream synthetic route of [ 2005-43-8 ]

[ 2005-43-8 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 2005-43-8 ]
  • [ 5722-11-2 ]
  • 2,2-dimethyl-1-(quinolin-2-yl)cyclopropane-1-carbonitrile [ No CAS ]
  • 2
  • [ 2005-43-8 ]
  • [ 15016-42-9 ]
  • 7-methyl-6H-isoquinolino[2,1-a]quinolin-6-one [ No CAS ]
  • 3
  • [ 2005-43-8 ]
  • [ 15016-42-9 ]
  • [ 946844-57-1 ]
  • 4
  • [ 2005-43-8 ]
  • [ 15754-51-5 ]
  • bis(4-methoxyphenyl)(quinolin-2-yl)phosphine oxide [ No CAS ]
YieldReaction ConditionsOperation in experiment
42% With bis(triphenylphosphine)nickel(II) chloride; potassium carbonate; In N,N-dimethyl-formamide; at 90℃; for 24h;Schlenk technique; Inert atmosphere; Under a nitrogen atmosphere, bis(p-methoxyphenyl)phosphorus oxide (0.952g, 5mmol), 2-bromoquinoline (1.25g, 6mmol), K2CO3 (1.38g, 10mmol) were sequentially added to a 100mL Schlenk reaction flask. Ni(PPh3)Cl2 (159.3mg, 0.25mmol), DMF (5mL), and stirred at 90C for 24h. After the reaction, the mixture was diluted with water and extracted three times with ethyl acetate. The organic phase was washed with saturated sodium chloride solution, dried with anhydrous sodium sulfate, the mixture was chromatographed on silica gel column, eluted with petroleum ether/ethyl acetate=2:1, and drained to obtain a white solid (0.82g, 2.1mmol). The rate is 42%.
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