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[ CAS No. 2221-00-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2221-00-3
Chemical Structure| 2221-00-3
Structure of 2221-00-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2221-00-3 ]

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Product Details of [ 2221-00-3 ]

CAS No. :2221-00-3 MDL No. :MFCD01074865
Formula : C9H9N3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :LVOASPZGXNAHJI-UHFFFAOYSA-N
M.W : 159.19 Pubchem ID :320165
Synonyms :

Calculated chemistry of [ 2221-00-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.97
TPSA : 43.84 ?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) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.4
Log Po/w (XLOGP3) : 0.99
Log Po/w (WLOGP) : 1.46
Log Po/w (MLOGP) : 0.71
Log Po/w (SILICOS-IT) : 0.82
Consensus Log Po/w : 1.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.06
Solubility : 1.38 mg/ml ; 0.00865 mol/l
Class : Soluble
Log S (Ali) : -1.5
Solubility : 5.04 mg/ml ; 0.0317 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.56
Solubility : 0.444 mg/ml ; 0.00279 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.35

Safety of [ 2221-00-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2221-00-3 ]

* 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 [ 2221-00-3 ]

[ 2221-00-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 464213-93-2 ]
  • [ 37091-73-9 ]
  • [ 2221-00-3 ]
  • N-[5-(5,6-dimethoxy-3-methyl-1,4-benzoquinon-2-yl)methyl-2-acetoxybenzoyl]-4-(imidazol-1-yl)aniline [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In hexane; dichloromethane; ethyl acetate; Example 208 N-[5-(5,6-Dimethoxy-3-methyl-1,4-benzoquinon-2-yl)methyl-2-acetoxybenzoyl]-4-(imidazol-1-yl)aniline 4-(1H-Imidazol-1-yl)aniline (0.159 g, 1.003 mmol), triethylamine (0.101 g, 1.003 mmol) and <strong>[37091-73-9]2-chloro-1,3-dimethylimidazolinium chloride</strong> (0.170 g, 1.003 mmol) were added to a methylene chloride solution (100 ml) of 5-(5,6-dimethoxy-3-methyl-1,4-benzoquinon-2-yl)methyl-2-acetoxybenzoic acid (0.250 g, 0.668 mmol) and the resulting solution was stirred at room temperature for 3 hours. The reaction solution was poured into ice water and then extracted with methylene chloride. The extract was washed with water and then dried, and the solvent was removed by distillation. The obtained residue was purified by preparative thin-layer chromatography (chloroform: methanol = 10:1) and then recrystallized from a mixed solvent of ethyl acetate and hexane (2:1) to obtain the titled compound (0.140 g, 0.272 mmol, 41percent).
  • 2
  • [ 41360-32-1 ]
  • [ 2221-00-3 ]
  • C17H15N3O4S [ No CAS ]
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