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[ CAS No. 51-45-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 51-45-6
Chemical Structure| 51-45-6
Structure of 51-45-6 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Li, Bowen ; Manan, Rajith Singh ; Liang, Shun-Qing , et al. DOI: PubMed ID:

Abstract: The expanding applications of nonviral genomic medicines in the lung remain restricted by delivery challenges. Here, leveraging a high-throughput platform, we synthesize and screen a combinatorial library of biodegradable ionizable lipids to build inhalable delivery vehicles for mRNA and CRISPR-Cas9 gene editors. Lead lipid nanoparticles are amenable for repeated intratracheal dosing and could achieve efficient gene editing in lung epithelium, providing avenues for gene therapy of congenital lung diseases.

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Product Details of [ 51-45-6 ]

CAS No. :51-45-6 MDL No. :MFCD00005210
Formula : C5H9N3 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 111.15 Pubchem ID :-
Synonyms :
Ergamine;NSC 33792
Chemical Name :2-(1H-Imidazol-4-yl)ethan-1-amine

Calculated chemistry of [ 51-45-6 ]      Expand+

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 : 2.0
Molar Refractivity : 31.07
TPSA : 54.7 ?2

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) : -7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.52
Log Po/w (XLOGP3) : -0.58
Log Po/w (WLOGP) : -0.09
Log Po/w (MLOGP) : -0.94
Log Po/w (SILICOS-IT) : 0.86
Consensus Log Po/w : -0.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.49
Solubility : 35.6 mg/ml ; 0.32 mol/l
Class : Very soluble
Log S (Ali) : -0.1
Solubility : 88.7 mg/ml ; 0.798 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.62
Solubility : 2.64 mg/ml ; 0.0238 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.62

Safety of [ 51-45-6 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P280-P301+P310-P305+P351+P338-P342+P311 UN#:2811
Hazard Statements:H301-H315-H317-H319-H334-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 51-45-6 ]

* 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 [ 51-45-6 ]

[ 51-45-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 51-45-6 ]
  • [ 1397-89-3 ]
  • amphotericin B N-histaminamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
92% With diphenyl phosphoryl azide; triethylamine; In N,N-dimethyl acetamide; at 20℃; for 12h;Inert atmosphere; Darkness; Example 8 Synthesis of Amide 8: N-histaminamide of AmB In another preferred embodiment the present invention provides the analogue of AmB denominated amide 8: N-Histaminamide of Amb, represented by formula VIII, using amphotericin B, N,N-dimethylacetamide, triethylamine, histamine and diphenizphosphorylazide as starting materials. In a 100 mL flask ball wrapped in foil to avoid light, 462 mg (0.5 mmol) of amphotericin B were weighed and dissolved in 10.0 mL of N,N-dymethylacetamide under nitrogen atmosphere. Then 0.7 mL (5.0 mmol) of triethylamine, 5.0 mmol of histamine, and 1.08 mL (5.0 mmol) of diphenizphosphorylazide were added. The reaction was left at room temperature with constant stirring for a period of 12 hours. The progress of the reaction was measured by thin layer chromatography in the system chloroform:methanol:water (20:10:1). Subsequently, the product of the reaction was precipitated by adding 150 mL of anhydrous ethyl ether and let stand until the precipitation was completed, which is normally associated with the clearance of the ether solution. Ethyl ether was decanted and the formed precipitate was dissolved in 1-butanol and washed twice with 50 mL of distilled water. Subsequently the 1-butanol was evaporated under reduced pressure (10 mmHg) at 25 C.; the derivative was precipitated with 50 mL ethyl ether and washed three times with 50 mL ethyl ether and 50 mL hexane. The product was vacuum dried. Finally, the compound 8 was obtained with a 92% yield after product purification.
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