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[ CAS No. 104048-92-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 104048-92-2
Chemical Structure| 104048-92-2
Structure of 104048-92-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 104048-92-2 ]

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Product Details of [ 104048-92-2 ]

CAS No. :104048-92-2 MDL No. :MFCD00115016
Formula : C5H3F3N2O Boiling Point : -
Linear Structure Formula :- InChI Key :WCEBFEVZTGLOHC-UHFFFAOYSA-N
M.W : 164.09 Pubchem ID :1240050
Synonyms :

Calculated chemistry of [ 104048-92-2 ]      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 : 1.0
Molar Refractivity : 29.86
TPSA : 45.75 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.88
Log Po/w (XLOGP3) : -0.33
Log Po/w (WLOGP) : 1.94
Log Po/w (MLOGP) : 0.56
Log Po/w (SILICOS-IT) : 2.12
Consensus Log Po/w : 1.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.99
Solubility : 16.9 mg/ml ; 0.103 mol/l
Class : Very soluble
Log S (Ali) : -0.17
Solubility : 111.0 mg/ml ; 0.677 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.44
Solubility : 0.6 mg/ml ; 0.00366 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 104048-92-2 ]

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 [ 104048-92-2 ]

* 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 [ 104048-92-2 ]

[ 104048-92-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 104048-92-2 ]
  • [ 785777-87-9 ]
  • 2
  • [ 104048-92-2 ]
  • [ 785777-87-9 ]
YieldReaction ConditionsOperation in experiment
29% With N,N-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, 29%) as light yellow oil. [0606] 1H-NMR (CDCls, 500 MHz): delta 8.82 (d, 1H), 7.64 (d, 1H); TLC: 10% EtOAc/ Hexanes (R 0.8).
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