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[ CAS No. 7138-15-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 7138-15-0
Chemical Structure| 7138-15-0
Structure of 7138-15-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 7138-15-0 ]

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Product Citations

Product Details of [ 7138-15-0 ]

CAS No. :7138-15-0 MDL No. :MFCD08063248
Formula : C6H5BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :GLKHLBAXHLAQBJ-UHFFFAOYSA-N
M.W : 217.02 Pubchem ID :21852072
Synonyms :

Calculated chemistry of [ 7138-15-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.37
TPSA : 71.84 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.35
Log Po/w (XLOGP3) : 2.31
Log Po/w (WLOGP) : 1.95
Log Po/w (MLOGP) : 1.05
Log Po/w (SILICOS-IT) : -0.33
Consensus Log Po/w : 1.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.98
Solubility : 0.228 mg/ml ; 0.00105 mol/l
Class : Soluble
Log S (Ali) : -3.46
Solubility : 0.0758 mg/ml ; 0.000349 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.28
Solubility : 1.14 mg/ml ; 0.00527 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.19

Safety of [ 7138-15-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 7138-15-0 ]

* 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 [ 7138-15-0 ]

[ 7138-15-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 7138-15-0 ]
  • [ 151169-74-3 ]
  • 3-(2,3-dichlorophenyl)-2-nitroaniline [ No CAS ]
YieldReaction ConditionsOperation in experiment
64% With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; palladium diacetate; sodium carbonate; In water; acetonitrile; at 100℃;Inert atmosphere; Sealed tube; General procedure: A microwave vial under argon was charged with the corresponding halogeno derivatives(1.0 equiv.), the corresponding phenylboronic acid (1.2 equiv.), Pd(OAc)2 (2-10 mol%),S-Phos (4-20 mol%), Na2CO3 (3.0 equiv.) and a mixture CH3CN:H2O (7:3; 3.33 mL/mmol).The vial was capped properly, flushed with argon and heated to 100C until complete conversionof the starting material. After it was cooled, the reaction mixture was concentrated under vacuum. The crude residue was diluted in water. The organic phase was extractedthree times with EtOAc. The organic layers were combined, washed with brine, dried overNa2SO4, filtered, concentrated and purified by silica gel column chromatography, elutingwith the appropriate hexane:EtOAc mixture.
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