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[ CAS No. 7098-07-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 7098-07-9
Chemical Structure| 7098-07-9
Structure of 7098-07-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 7098-07-9 ]

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Product Citations

Product Details of [ 7098-07-9 ]

CAS No. :7098-07-9 MDL No. :MFCD00055389
Formula : C5H8N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :IWDFHWZHHOSSGR-UHFFFAOYSA-N
M.W : 96.13 Pubchem ID :81540
Synonyms :

Calculated chemistry of [ 7098-07-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 28.3
TPSA : 17.82 ?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) : -6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.38
Log Po/w (XLOGP3) : 0.31
Log Po/w (WLOGP) : 0.9
Log Po/w (MLOGP) : -0.06
Log Po/w (SILICOS-IT) : 0.7
Consensus Log Po/w : 0.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.09
Solubility : 7.74 mg/ml ; 0.0806 mol/l
Class : Very soluble
Log S (Ali) : -0.25
Solubility : 54.4 mg/ml ; 0.566 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.11
Solubility : 7.38 mg/ml ; 0.0767 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.03

Safety of [ 7098-07-9 ]

Signal Word:Warning Class:
Precautionary Statements:P280 UN#:
Hazard Statements:H302+H312+H332 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 7098-07-9 ]

* 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 [ 7098-07-9 ]

[ 7098-07-9 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 7098-07-9 ]
  • [ 537031-78-0 ]
  • [ 174899-82-2 ]
  • 2
  • [ 174899-82-2 ]
  • ethyl bis(trifluoromethanesulfonyl)imide [ No CAS ]
  • [ 616-47-7 ]
  • [ 7098-07-9 ]
  • [ 537031-78-0 ]
  • 3
  • [ 174899-82-2 ]
  • [ 616-47-7 ]
  • [ 1072-62-4 ]
  • [ 7098-07-9 ]
  • [ 693-98-1 ]
  • 4
  • [ 7098-07-9 ]
  • [ 174899-82-2 ]
  • 5
  • [ 7098-07-9 ]
  • [ 58929-72-9 ]
  • 1-Ethyl-3-(2-methoxyethyl)-1H-imidazol-3-ium bromide [ No CAS ]
YieldReaction ConditionsOperation in experiment
In acetonitrile; at 38℃; for 24h; General procedure: According to the method provided in the literature [27], firstly,under the protection of argon 1-ethylimidazole and 2-bromoethylmethyl ether were mixed and acetonitrile was added asthe reaction solvent, then reflux reaction at 38 C for 24 h. Colorless liquidcrude products were washed and extracted with ethyl ether andthen dried in vacuumdrying box for 48 h after rotary evaporation to obtainintermediate product [C22O1IM][Br]. And the [C22O1IM][Br] wascharacterized by 1HNMR (see Fig. S1 of the Supporting Information).The attribution of chemical displacement, integral area and formant ofcorresponding groups is shown in Table S2. The synthesis route isshown in the Scheme 1.
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