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[ CAS No. 20075-26-7 ] {[proInfo.proName]}

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Chemical Structure| 20075-26-7
Chemical Structure| 20075-26-7
Structure of 20075-26-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 20075-26-7 ]

CAS No. :20075-26-7 MDL No. :MFCD00955700
Formula : C5H8N2O Boiling Point : -
Linear Structure Formula :- InChI Key :XJGYZYRJUUMCAP-UHFFFAOYSA-N
M.W : 112.13 Pubchem ID :88359
Synonyms :

Calculated chemistry of [ 20075-26-7 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.4
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 29.38
TPSA : 27.05 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.34
Log Po/w (XLOGP3) : -0.11
Log Po/w (WLOGP) : 0.34
Log Po/w (MLOGP) : -0.53
Log Po/w (SILICOS-IT) : 0.21
Consensus Log Po/w : 0.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.8
Solubility : 17.9 mg/ml ; 0.16 mol/l
Class : Very soluble
Log S (Ali) : -0.01
Solubility : 111.0 mg/ml ; 0.988 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.88
Solubility : 14.7 mg/ml ; 0.131 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 20075-26-7 ]

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

Application In Synthesis of [ 20075-26-7 ]

* 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.

  • Upstream synthesis route of [ 20075-26-7 ]
  • Downstream synthetic route of [ 20075-26-7 ]

[ 20075-26-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 288-32-4 ]
  • [ 107-30-2 ]
  • [ 20075-26-7 ]
YieldReaction ConditionsOperation in experiment
58%
Stage #1: With sodium ethanolate In tetrahydrofuran; ethanol at 20℃; for 1 h;
Stage #2: at 20℃;
To a solution of lH-imidazole (40.8 g, 600.00 mmol) in EtOH (1200 niL) under nitrogen was added a solution of sodium ethanolate (40.8 g, 600.00 mmol) in THF (1200 rnL). The resulting solution was stirred for 1 hr at room temperature and concentrated under vacuum. To the residue was added chloro(methoxy) methane (53.4 g, 667.50 mmol) and the resulting solution was stirred for overnight at room temperature. The solids were filtered. The filtrate was concentrated and distilled under reduced pressure, resulted in 40 g (58percent) of l-(methoxym ethyl)- lH-imidazole as white oil.
Reference: [1] European Journal of Organic Chemistry, 2011, # 24, p. 4654 - 4666
[2] Chemical Communications, 2017, vol. 53, # 82, p. 11302 - 11305
[3] Patent: WO2009/139834, 2009, A1, . Location in patent: Page/Page column 142-143
[4] Journal of Organic Chemistry, 1989, vol. 54, # 6, p. 1439 - 1442
[5] Journal of Medicinal Chemistry, 1997, vol. 40, # 2, p. 216 - 225
[6] Patent: US2003/229093, 2003, A1, . Location in patent: Page 20
[7] Patent: WO2004/74283, 2004, A1, . Location in patent: Page 121
  • 2
  • [ 93342-84-8 ]
  • [ 100-07-2 ]
  • [ 20075-26-7 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1984, vol. 20, # 8, p. 1543 - 1551[2] Zhurnal Organicheskoi Khimii, 1984, vol. 20, # 8, p. 1695 - 1704
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