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[ CAS No. 5197-95-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5197-95-5
Chemical Structure| 5197-95-5
Structure of 5197-95-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 5197-95-5 ]

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Product Details of [ 5197-95-5 ]

CAS No. :5197-95-5 MDL No. :MFCD00011822
Formula : C13H22BrN Boiling Point : No data available
Linear Structure Formula :- InChI Key :CHQVQXZFZHACQQ-UHFFFAOYSA-M
M.W : 272.22 Pubchem ID :165294
Synonyms :

Calculated chemistry of [ 5197-95-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.54
Num. rotatable bonds : 5
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 71.55
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : -1.69
Log Po/w (XLOGP3) : -0.9
Log Po/w (WLOGP) : -0.08
Log Po/w (MLOGP) : 0.04
Log Po/w (SILICOS-IT) : 2.87
Consensus Log Po/w : 0.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.93
Solubility : 32.2 mg/ml ; 0.118 mol/l
Class : Very soluble
Log S (Ali) : 1.38
Solubility : 6570.0 mg/ml ; 24.1 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -5.24
Solubility : 0.00158 mg/ml ; 0.00000581 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.11

Safety of [ 5197-95-5 ]

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

Application In Synthesis of [ 5197-95-5 ]

* 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.

  • Downstream synthetic route of [ 5197-95-5 ]

[ 5197-95-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 657-02-3 ]
  • [ 5197-95-5 ]
  • [ 69741-64-6 ]
YieldReaction ConditionsOperation in experiment
77% With sodium hydroxide; In methanol; water; EXAMPLE 3 50 g of 3,4-dichloro-5-nitro-benzotrifluoride and 5 g of benzyltriethylammonium bromide are initially introduced into 150 ml of methanol, and 100 g of 50% strength sodium hydroxide solution are added dropwise at 25 to 30 C. The mixture is then stirred at 65 C. for a further 4 hours and cooled, 100 ml of water are added and the mixture is rendered acid with sulphuric acid. The crude product is extracted with methylene chloride, the solution is dried and the methylene chloride is distilled off. The residue is subjected to fractional distillation and 35 g of 2-chloro-4-trifluoromethyl-6-nitrophenol with a boiling point of 74 to 76 C. under 0.25 mm are obtained. Melting point: 33-34 C. from hexane. Yield: 77% of theory.
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