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[ CAS No. 170229-98-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 170229-98-8
Chemical Structure| 170229-98-8
Structure of 170229-98-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 170229-98-8 ]

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Product Details of [ 170229-98-8 ]

CAS No. :170229-98-8 MDL No. :MFCD00672914
Formula : C8H8BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :ZPFPOZMNEKPBIF-UHFFFAOYSA-N
M.W : 214.06 Pubchem ID :7020869
Synonyms :

Calculated chemistry of [ 170229-98-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.2
TPSA : 43.09 ?2

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) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 2.09
Log Po/w (WLOGP) : 1.86
Log Po/w (MLOGP) : 2.27
Log Po/w (SILICOS-IT) : 2.11
Consensus Log Po/w : 2.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.82
Solubility : 0.323 mg/ml ; 0.00151 mol/l
Class : Soluble
Log S (Ali) : -2.62
Solubility : 0.508 mg/ml ; 0.00237 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.23
Solubility : 0.125 mg/ml ; 0.000585 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.18

Safety of [ 170229-98-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 170229-98-8 ]

* 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 [ 170229-98-8 ]

[ 170229-98-8 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 872-36-6 ]
  • [ 170229-98-8 ]
  • [ 157672-20-3 ]
YieldReaction ConditionsOperation in experiment
36% With polyphosphoric acid; at 170℃; for 3h; A mixture of 4-Bromo-3-methyl-benzamide (1 g, 4.67 mmol) and vinylene carbonate (0.4 ml, 6.30 mmol) in PPA (15 ml) was heated to 170 C. for 3 h. Upon completion, the reaction was cooled, quenched with water, and extracted with EtOAc. The organic phase was washed with brine, dried over Na2SO4, and concentrated. The crude material was purified by column chromatography to give 2-(4-Bromo-3-methyl-phenyl)-oxazole (400 mg, 36%).
  • 2
  • [ 170229-98-8 ]
  • [ 149104-92-7 ]
  • 3
  • [ 170229-98-8 ]
  • [ 1008736-37-5 ]
  • 4
  • [ 170229-98-8 ]
  • (S)-1-((R)-2-Amino-3,3-diphenyl-propionyl)-pyrrolidine-2-carboxylic acid 4-cyano-3-methyl-benzylamide [ No CAS ]
  • 5
  • [ 170229-98-8 ]
  • (S)-1-((R)-2-Methanesulfonylamino-3,3-diphenyl-propionyl)-pyrrolidine-2-carboxylic acid 4-cyano-3-methyl-benzylamide [ No CAS ]
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