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[ CAS No. 53316-51-1 ] {[proInfo.proName]}

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Chemical Structure| 53316-51-1
Chemical Structure| 53316-51-1
Structure of 53316-51-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 53316-51-1 ]

CAS No. :53316-51-1 MDL No. :MFCD09743540
Formula : C5H9ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :RKSANQPKBITNSO-UHFFFAOYSA-N
M.W : 132.59 Pubchem ID :15556999
Synonyms :

Calculated chemistry of [ 53316-51-1 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.4
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.48
TPSA : 28.68 Ų

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) : -5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.66
Log Po/w (WLOGP) : 1.83
Log Po/w (MLOGP) : 0.32
Log Po/w (SILICOS-IT) : 1.87
Consensus Log Po/w : 1.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.17
Solubility : 0.896 mg/ml ; 0.00676 mol/l
Class : Soluble
Log S (Ali) : -1.88
Solubility : 1.76 mg/ml ; 0.0133 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.92
Solubility : 1.58 mg/ml ; 0.0119 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.34

Safety of [ 53316-51-1 ]

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 [ 53316-51-1 ]

* 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 [ 53316-51-1 ]
  • Downstream synthetic route of [ 53316-51-1 ]

[ 53316-51-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 51605-33-5 ]
  • [ 53316-51-1 ]
YieldReaction ConditionsOperation in experiment
92% With palladium 10% on activated carbon; hydrogen In methanol for 16 h; A mixture of imidazolium hydrochloride (82-Cl) (11.00 g, 65.8 mmol), 10percent Pd(C) (2 g) and methanol (200 mL) was hydrogenated at 60 psi of H2 for 16 hours. The solid was filtered off using a Celite pad, and the solvent was removed under reduced pressure to give 4,5-dimethylimidazolium hydrochloride (82) (8.02 g, 92percent yield).
Reference: [1] Patent: WO2018/161025, 2018, A1, . Location in patent: Page/Page column 19
  • 2
  • [ 6921-98-8 ]
  • [ 431-03-8 ]
  • [ 53316-51-1 ]
Reference: [1] Patent: US4409389, 1983, A,
  • 3
  • [ 51605-33-5 ]
  • [ 53316-51-1 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1991, vol. 28, # 7, p. 1819 - 1820
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