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[ CAS No. 1100212-66-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1100212-66-5
Chemical Structure| 1100212-66-5
Chemical Structure| 1100212-66-5
Structure of 1100212-66-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1100212-66-5 ]

CAS No. :1100212-66-5 MDL No. :MFCD27939136
Formula : C8H4BrF3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :KRAPGTPHSWVOAC-UHFFFAOYSA-N
M.W : 265.03 Pubchem ID :57546119
Synonyms :

Calculated chemistry of [ 1100212-66-5 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.8
TPSA : 28.68 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) : -5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.58
Log Po/w (XLOGP3) : 3.13
Log Po/w (WLOGP) : 4.5
Log Po/w (MLOGP) : 2.9
Log Po/w (SILICOS-IT) : 3.65
Consensus Log Po/w : 3.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.86
Solubility : 0.0362 mg/ml ; 0.000137 mol/l
Class : Soluble
Log S (Ali) : -3.4
Solubility : 0.105 mg/ml ; 0.000397 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.65
Solubility : 0.00592 mg/ml ; 0.0000223 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.68

Safety of [ 1100212-66-5 ]

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 [ 1100212-66-5 ]

* 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 [ 1100212-66-5 ]
  • Downstream synthetic route of [ 1100212-66-5 ]

[ 1100212-66-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1100212-65-4 ]
  • [ 1100212-66-5 ]
YieldReaction ConditionsOperation in experiment
86%
Stage #1: With hydrogenchloride; sodium nitrite In water at -10℃;
Stage #2: With sodium acetate In water
To a suspension of 2-bromo-6-methyl-4-(trifluoromethyl)aniline (1 1.3 g, 44.5 mmol) in hydrochloric acid (8 M, 40 mL, 320 mmol) at -10° C. was added a solution of sodium nitrite (3.22 g, 46.7 mmol) in water (ca. 10 mL) dropwise. After 10 min, the resulting solution was neutralized by addition of solid sodium acetate. The resulting solution was added to a solution of 2-methyl-2-propanethiol (5.01 mL, 44.5 mmol) in ethanol (100 mL) at 0° C. The resulting mixture was stirred at 0° C. for 30 min. The resulting mixture was poured onto ice and the resulting mixture was extracted into diethyl ether (2.x.). The ethereal was washed with water, then brine, dried over magnesium sulfate, and concentrated. The resulting residue was dissolved in dimethylsulfoxide (25 mL) and transferred to a solution of potassium tert-butoxide (39.9 g, 356 mmol) in dimethylsulfoxide (250 mL) in a cool water bath (ca. 10° C.) via canula. The bath was removed and stirring continued for 30 min. The reaction mixture was poured onto ice/concentrated hydrochloric acid to give a precipitate. After 30 min, the resulting solid was collected by filtration and air dried on the filter overnight to give 10.1 g (86percent) as a tan solid. 1H-NMR (CDCl3, 500 MHz) δ 8.24 (s, 1H), 8.01 (s, 1H), 7.73 (s, 1H), 2.83 (bs, 1H); 13C-NMR (CDCl3, 126 MHz) δ 140.7, 136.3, 125.8 (q, J=2.9 Hz), 124.9 (q, J=33 Hz), 123.8 (q, J=273 Hz), 123.2, 118.4 (q, J=3.8 Hz), 104.1.
Reference: [1] Patent: US2009/18132, 2009, A1, . Location in patent: Page/Page column 47
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