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[ CAS No. 54962-75-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 54962-75-3
Chemical Structure| 54962-75-3
Chemical Structure| 54962-75-3
Structure of 54962-75-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 54962-75-3 ]

CAS No. :54962-75-3 MDL No. :MFCD00236205
Formula : C7H5BrF3N Boiling Point : -
Linear Structure Formula :- InChI Key :HJTLKVYOWNTDPF-UHFFFAOYSA-N
M.W : 240.02 Pubchem ID :2735880
Synonyms :

Calculated chemistry of [ 54962-75-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.55
TPSA : 26.02 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) : -5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 2.82
Log Po/w (WLOGP) : 4.21
Log Po/w (MLOGP) : 3.3
Log Po/w (SILICOS-IT) : 2.81
Consensus Log Po/w : 2.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.41
Solubility : 0.0937 mg/ml ; 0.00039 mol/l
Class : Soluble
Log S (Ali) : -3.02
Solubility : 0.227 mg/ml ; 0.000946 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.78
Solubility : 0.0396 mg/ml ; 0.000165 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 54962-75-3 ]

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

Application In Synthesis of [ 54962-75-3 ]

* 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 [ 54962-75-3 ]
  • Downstream synthetic route of [ 54962-75-3 ]

[ 54962-75-3 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 73963-98-1 ]
  • [ 54962-75-3 ]
  • [ 49674-28-4 ]
YieldReaction ConditionsOperation in experiment
74.5%
Stage #1: for 0.666667 h;
Stage #2: at 80℃;
DMF (10 mL) was deoxygenated by bubbling with nitrogen for 30 minutes before a solution of 3-amino-5-bromobenzotrifluoride (500 mg, 2.08 mmol) in DMF was added. The solution was bubbled with nitrogen for another 10 minutes fore zinc cyanide (147 mg, 1.25 mmol) and Tetrakis (triphenylphospine) -Pd (96 mg, 0.083 mmol) were added. The mixture was deoxygenated for another 15 minutes before heated to 80 °C in a sealed high pressure tube overnight. The reaction was diluted with ethyl acetate, washed with an ammonia hydroxide solution (2x), and concentrated IN VACUO. The crude product was purified by preparation plates (30/70 ethyl acetate/hexanes) to yield 43-1 (289 mg, 74.5percent). 1H NMR (400 MHz, CDC13) .sect. 7.25 (d, J=0.6 Hz, 1H), 7.08 (s, 1H), 7.06 (d, J=0.9 Hz, 1H). LC-MS: MW calculated 186.13, found 227.8 (M+ACETONITRILE+).
Reference: [1] Patent: WO2004/41279, 2004, A1, . Location in patent: Page/Page column 173-174
  • 2
  • [ 557-21-1 ]
  • [ 54962-75-3 ]
  • [ 49674-28-4 ]
Reference: [1] Patent: WO2012/4604, 2012, A1, . Location in patent: Page/Page column 58-59
  • 3
  • [ 630125-49-4 ]
  • [ 54962-75-3 ]
Reference: [1] RSC Advances, 2015, vol. 5, # 2, p. 1522 - 1528
  • 4
  • [ 98-08-8 ]
  • [ 54962-75-3 ]
Reference: [1] RSC Advances, 2015, vol. 5, # 2, p. 1522 - 1528
  • 5
  • [ 98-46-4 ]
  • [ 54962-75-3 ]
Reference: [1] RSC Advances, 2015, vol. 5, # 2, p. 1522 - 1528
  • 6
  • [ 54962-75-3 ]
  • [ 1000342-93-7 ]
Reference: [1] Patent: US2015/266872, 2015, A1,
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