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[ CAS No. 1092460-79-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1092460-79-1
Chemical Structure| 1092460-79-1
Chemical Structure| 1092460-79-1
Structure of 1092460-79-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1092460-79-1 ]

CAS No. :1092460-79-1 MDL No. :MFCD04972703
Formula : C8H3ClF3N Boiling Point : -
Linear Structure Formula :- InChI Key :IWZFPSVQIDJRAD-UHFFFAOYSA-N
M.W :205.56 Pubchem ID :20305072
Synonyms :

Calculated chemistry of [ 1092460-79-1 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.17
TPSA : 23.79 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) : -5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 3.15
Log Po/w (WLOGP) : 4.38
Log Po/w (MLOGP) : 3.08
Log Po/w (SILICOS-IT) : 3.46
Consensus Log Po/w : 3.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.37
Solubility : 0.0868 mg/ml ; 0.000422 mol/l
Class : Soluble
Log S (Ali) : -3.32
Solubility : 0.0985 mg/ml ; 0.000479 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.99
Solubility : 0.0209 mg/ml ; 0.000102 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 1092460-79-1 ]

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

Application In Synthesis of [ 1092460-79-1 ]

* 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 [ 1092460-79-1 ]
  • Downstream synthetic route of [ 1092460-79-1 ]

[ 1092460-79-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1092460-79-1 ]
  • [ 83279-38-3 ]
YieldReaction ConditionsOperation in experiment
74%
Stage #1: With diisobutylaluminium hydride In tetrahydrofuran; toluene at 0 - 20℃; for 4 h;
Stage #2: With hydrogenchloride; water In tetrahydrofuran; toluene at 0 - 20℃; for 1.5 h;
Diisobutylaluminum hydride (1.0 M in toluene, 28 mL, 28 mmol) was added slowly via syringe to a solution of 3-chloro-4-(trifluoromethyl)benzonitrile (3.79 g, 18.4 mmol) in THF (50 mL) at 0° C.
The reaction was allowed to proceed for 2 hr, then warmed to ambient temperature and stirred an additional 2 hr.
The reaction was then cooled to 0° C., and quenched with 3 M aq HCl (75 mL).
The mixture was allowed to warm to ambient temperature, and stirred vigorously for 1.5 hr.
The mixture was then transferred to a separatory funnel and diluted with Et2O.
The separated organic phase was dried over Na2SO4, filtered, and concentrated in vacuo.
Flash chromatography (Analogix.(R). Intelliflash 280.(TM).; 15percent EtOAc/hexanes eluant; SF40-150 g column) yielded 2.84 g (74percent) of the title compound as a colorless oil. 1H NMR (300 MHz, DMSO-d6) δ 10.09 (s, 1H), 8.21 (s, 1H), 8.12 (d, J=8.1, 1H), 8.07-8.02 (m, 1H).
Reference: [1] Patent: US2009/124666, 2009, A1, . Location in patent: Page/Page column 30-32
  • 2
  • [ 557-21-1 ]
  • [ 320-60-5 ]
  • [ 1092460-79-1 ]
Reference: [1] Organic and Biomolecular Chemistry, 2017, vol. 15, # 20, p. 4291 - 4294
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