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[ CAS No. 1196-79-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1196-79-8
Chemical Structure| 1196-79-8
Structure of 1196-79-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1196-79-8 ]

CAS No. :1196-79-8 MDL No. :MFCD00005621
Formula : C10H11N Boiling Point : No data available
Linear Structure Formula :NHC(CH3)CHCCHC(CH3)CHCHC InChI Key :ZFLFWZRPMDXJCW-UHFFFAOYSA-N
M.W : 145.20 Pubchem ID :70965
Synonyms :

Calculated chemistry of [ 1196-79-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.2
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.23
TPSA : 15.79 ?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) : -5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 2.81
Log Po/w (WLOGP) : 2.78
Log Po/w (MLOGP) : 2.19
Log Po/w (SILICOS-IT) : 3.48
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) : -3.12
Solubility : 0.111 mg/ml ; 0.000766 mol/l
Class : Soluble
Log S (Ali) : -2.8
Solubility : 0.231 mg/ml ; 0.00159 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.04
Solubility : 0.0134 mg/ml ; 0.0000923 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.18

Safety of [ 1196-79-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1196-79-8 ]

* 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 [ 1196-79-8 ]

[ 1196-79-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1196-79-8 ]
  • [ 23779-97-7 ]
  • [ 735262-73-4 ]
  • 2
  • [ 1196-79-8 ]
  • [ 23779-97-7 ]
  • [ 629643-83-0 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; In 1,4-dioxane; 1-methyl-pyrrolidin-2-one; at 140℃; for 1h; A mixture of 2, 5-dimethylindole (765 mg) and 4-chloro-8-trifluoromethylquinoline (1.22 g) in NMP (1.5 ml) and 4M HCI in dioxane (0.2 ml) was heated at [140 C] for 1 h. After cooling the mixture was triturated with ether and filtered to give the sub-title compound (1.33 g) as a dark red solid. MS: ESI (+ve): 341 [[M+H] + 100%]
With hydrogenchloride; In 1,4-dioxane; at 80 - 100℃; for 1h; [A] solution of 2,5-dimethylindole (675 mg) in dioxane (1.5 ml) was added to a solution of 4-chloro-8-trifluoromethylquinoline (1.08 g) in 2M HCl in dioxane (2.2 [ML)] at [80 C] and the resultant solution was heated at [100 C] for lh. After cooling the mixture was diluted with ether and the precipitate was collected to give the sub-title compound (1.44 g), identical to that prepared above.
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