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[ CAS No. 70775-75-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 70775-75-6
Chemical Structure| 70775-75-6
Structure of 70775-75-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 70775-75-6 ]

CAS No. :70775-75-6 MDL No. :MFCD01938808
Formula : C36H64Cl2N4 Boiling Point : -
Linear Structure Formula :- InChI Key :SMGTYJPMKXNQFY-UHFFFAOYSA-N
M.W : 623.83 Pubchem ID :51166
Synonyms :
Octenidine (hydrochloride);Octenidine Dihydrochloride;WIN 41,464-2

Calculated chemistry of [ 70775-75-6 ]

Physicochemical Properties

Num. heavy atoms : 42
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.72
Num. rotatable bonds : 25
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 191.81
TPSA : 34.58 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -1.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 12.59
Log Po/w (WLOGP) : 11.24
Log Po/w (MLOGP) : 5.11
Log Po/w (SILICOS-IT) : 11.66
Consensus Log Po/w : 8.12

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -10.2
Solubility : 0.0000000393 mg/ml ; 0.0000000001 mol/l
Class : Insoluble
Log S (Ali) : -13.34
Solubility : 0.0 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -12.87
Solubility : 0.0000000001 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 5.21

Safety of [ 70775-75-6 ]

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 [ 70775-75-6 ]

* 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.

  • Upstream synthesis route of [ 70775-75-6 ]
  • Downstream synthetic route of [ 70775-75-6 ]

[ 70775-75-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 142-95-0 ]
  • [ 70775-75-6 ]
YieldReaction ConditionsOperation in experiment
94.2% at 160℃; Inert atmosphere Octyl amine hydrochloride were added to 1,200 ml of dimethylformamide (DMF), and the mixture was vigorously stirred while gradually heating the internal temperature to 160 ° C under nitrogen substitution. The reaction temperature is gradually heated for 2 to 3 hours and then maintained at the same temperature for 7 hours.After completion of the thin layer chromatographic phase reaction, the reaction mixture is cooled to 0 ° C and the reaction mixture is filtered using a filter paper to obtain the first reaction product. In the above reaction, the filtered filtrate is distilled off under reduced pressure, then cooled, diluted with acetonitrile to obtain crystals, filtered on a filter paper, and pulverized to obtain a second crystal.The first and second reactants are combined and dissolved in methanol. The dissolved solution is decolorized with carbon, filtered, and the filtrate is distilled under reduced pressure. The reduced pressure distilled reaction is cooled, recrystallized with acetonitrile, cooled and filtered to give decolorized white crystals.The crystals were dried under reduced pressure at 60 DEG C for 72 hours to obtain 196.0 g (yield: 94.2percent, MP 215-217 DEG C) of octeneidine hydrochloride in a granular state.
Reference: [1] Patent: KR2017/13425, 2017, A, . Location in patent: Paragraph 0088; 0089
  • 2
  • [ 2162-98-3 ]
  • [ 64690-19-3 ]
  • [ 70775-75-6 ]
YieldReaction ConditionsOperation in experiment
39% at 120 - 180℃; 6.18 g of 4-octylaminopyridine base and 3.15 g of 1,10-dichlorodecane were mixed, slowly heated to 120 ° C., exothermically reacted to 180 ° C., and thin layer chromatography (TLC) to confirm the reaction. 25 ml of dimethyformamide (DMF) was added and the mixture was warmed and completely dissolved again. The mixture was cooled to 0 ° C to precipitate crystals, which were filtered and dried under reduced pressure at 60 ° C. Through the above process, 7.3 g of 1,10-bisoctylaminopyridinium decane hydrochloride (Yield: 39.0percent, mp 215 to 217 ° C) was obtained
Reference: [1] Patent: KR2017/13425, 2017, A, . Location in patent: Paragraph 0105; 0106
[2] Patent: US2001/16660, 2001, A1,
[3] Patent: US2001/16660, 2001, A1,
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