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[ CAS No. 785777-87-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 785777-87-9
Chemical Structure| 785777-87-9
Chemical Structure| 785777-87-9
Structure of 785777-87-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 785777-87-9 ]

CAS No. :785777-87-9 MDL No. :MFCD09802248
Formula : C5H2BrF3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :RHCZXIKKGYOYQZ-UHFFFAOYSA-N
M.W : 226.98 Pubchem ID :11436086
Synonyms :

Calculated chemistry of [ 785777-87-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.73
TPSA : 25.78 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) : -6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.8
Log Po/w (XLOGP3) : 2.15
Log Po/w (WLOGP) : 3.41
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : 2.65
Consensus Log Po/w : 2.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.261 mg/ml ; 0.00115 mol/l
Class : Soluble
Log S (Ali) : -2.32
Solubility : 1.08 mg/ml ; 0.00475 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.4
Solubility : 0.0908 mg/ml ; 0.0004 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.83

Safety of [ 785777-87-9 ]

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

Application In Synthesis of [ 785777-87-9 ]

* 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 [ 785777-87-9 ]
  • Downstream synthetic route of [ 785777-87-9 ]

[ 785777-87-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 104048-92-2 ]
  • [ 785777-87-9 ]
YieldReaction ConditionsOperation in experiment
29% With <i>N</i>,<i>N</i>-dimethyl-aniline; phosphorus(V) oxybromide In toluene at 20 - 100℃; Inert atmosphere [0604] Synthesis of 2-bromo-4-(trifluoromethyl) pyrimidine:[0605] To a stirred solution of 6-(trifluoromethyl)-l, 2-dihydropyrimidin-2-ol (2 g, 12.19 mmol) in toluene (40 mL) under argon atmosphere were added phosphorous oxybromide (5.24 g, 18.20 mmol), N, N-dimethyl aniline (156 mg, 1.20 mmol) at RT; heated to 100 °C and stirred for 3 h. The reaction was monitored by TLC; after completion of the reaction, the reaction mixture was diluted with water (50 mL) and extracted with hexanes (2 x 50 mL). The combined organic extracts were washed with water (50 mL), dried over sodium sulphate, and concentrated in vacuo to obtain 2- bromo-4-(trifluoromethyl) pyrimidine (800 mg, 29percent) as light yellow oil. [0606] 1H-NMR (CDCls, 500 MHz): δ 8.82 (d, 1H), 7.64 (d, 1H); TLC: 10percent EtOAc/ Hexanes (R 0.8).
Reference: [1] Patent: WO2013/142269, 2013, A1, . Location in patent: Paragraph 0604; 0605; 0606
  • 2
  • [ 104048-92-2 ]
  • [ 785777-87-9 ]
Reference: [1] European Journal of Organic Chemistry, 2004, # 17, p. 3714 - 3718
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