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[ CAS No. 79917-88-7 ] {[proInfo.proName]}

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Chemical Structure| 79917-88-7
Chemical Structure| 79917-88-7
Structure of 79917-88-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 79917-88-7 ]

CAS No. :79917-88-7 MDL No. :MFCD08276366
Formula : C5H9ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :IIJSFQFJZAEKHB-UHFFFAOYSA-M
M.W : 132.59 Pubchem ID :11062432
Synonyms :

Calculated chemistry of [ 79917-88-7 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.4
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.14
TPSA : 8.81 Ų

Pharmacokinetics

GI absorption : Low
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) : -6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : -2.76
Log Po/w (XLOGP3) : 0.94
Log Po/w (WLOGP) : -3.15
Log Po/w (MLOGP) : 0.32
Log Po/w (SILICOS-IT) : 0.01
Consensus Log Po/w : -0.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.72
Solubility : 2.55 mg/ml ; 0.0192 mol/l
Class : Very soluble
Log S (Ali) : -0.71
Solubility : 25.8 mg/ml ; 0.194 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.28
Solubility : 69.9 mg/ml ; 0.527 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.1

Safety of [ 79917-88-7 ]

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

Application In Synthesis of [ 79917-88-7 ]

* 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 [ 79917-88-7 ]
  • Downstream synthetic route of [ 79917-88-7 ]

[ 79917-88-7 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 35487-17-3 ]
  • [ 616-38-6 ]
  • [ 79917-88-7 ]
YieldReaction ConditionsOperation in experiment
100% at 170℃; for 2 h; In a 250 mL round bottom flask immersed inan ice bath, 10 g of 1-methylimidazole was placed, and 10 mL of HCl (37percent aqueous solution) was slowlyadded. After 20 min, the solvent was evaporated to yield the desired ionic liquid, 1-methylimidazoliumchloride, to be used in the following step without further purification. In a Q-tube reactor, 3.0 g of1-methylimidazolium chloride and 2.28 g of dimethyl carbonate (DMC; 0.025 mmol) were placed,and the mixture was heated at 170 °C for two hours to yield the desired product, 1,3-dimethylimidazolium chloride 1, in quantitative yield. 1H-NMR (200 MHz, DMSO-d6, ppm): δ = 9.46 (s, 1H),7.87 (s, 2H), 3.87 (m, 6H).
Reference: [1] Molecules, 2018, vol. 23, # 11,
[2] Chemistry Letters, 2010, vol. 39, # 10, p. 1112 - 1113
  • 2
  • [ 4333-62-4 ]
  • [ 79917-88-7 ]
Reference: [1] Green Chemistry, 2009, vol. 11, # 10, p. 1507 - 1510
[2] Molecules, 2012, vol. 17, # 4, p. 4007 - 4027
[3] Chemistry - A European Journal, 2014, vol. 20, # 1, p. 72 - 76
[4] Journal of Photochemistry and Photobiology A: Chemistry, 2016, vol. 314, p. 155 - 163
  • 3
  • [ 39678-28-9 ]
  • [ 74-89-5 ]
  • [ 79917-88-7 ]
Reference: [1] Ultrasonics Sonochemistry, 2010, vol. 17, # 4, p. 685 - 689
  • 4
  • [ 74-87-3 ]
  • [ 18156-74-6 ]
  • [ 79917-88-7 ]
Reference: [1] Synthesis, 1996, # 6, p. 697 - 698
  • 5
  • [ 1352941-55-9 ]
  • [ 79917-88-7 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 6, p. 1567 - 1571[2] Angew. Chem., 2018, vol. 130, p. 1583 - 1587,5
  • 6
  • [ 1211417-77-4 ]
  • [ 79917-88-7 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 6, p. 1567 - 1571[2] Angew. Chem., 2018, vol. 130, p. 1583 - 1587,5
  • 7
  • [ 616-47-7 ]
  • [ 75-09-2 ]
  • [ 79917-88-7 ]
Reference: [1] New Journal of Chemistry, 2012, vol. 36, # 3, p. 702 - 722
  • 8
  • [ 288-32-4 ]
  • [ 616-38-6 ]
  • [ 79917-88-7 ]
Reference: [1] Patent: CN107434785, 2017, A, . Location in patent: Paragraph 0039; 0040
  • 9
  • [ 603-35-0 ]
  • [ 79917-88-7 ]
Reference: [1] Inorganic Chemistry, 2014, vol. 53, # 21, p. 11447 - 11456
  • 10
  • [ 616-47-7 ]
  • [ 74-87-3 ]
  • [ 79917-88-7 ]
Reference: [1] Journal of Physical Chemistry B, 2005, vol. 109, # 7, p. 2942 - 2948
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