CAS RN: 869578-59-6
1-octyl-2,3-dimethylimidazolium hexafluorophosphate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250205 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS869578-59-6
- Purity/Analytical Methods: >99.0%
869578-59-6 / 1,2-dimethyl-3-octylimidazol-1-ium hexafluorophosphate
Basic Information
CAS
869578-59-6
Multi CAS
No
Molecular Formula
C13F6H25N2P
Molecular Weight
354.320000
Exact Mass
354.165955
InChI
InChI=1S/C13H25N2.F6P/c1-4-5-6-7-8-9-10-15-12-11-14(3)13(15)2;1-7(2,3,4,5)6/h11-12H,4-10H2,1-3H3;/q+1;-1
InChIKey
YEQKAMZLEFHVRO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
5
Fraction Csp3
0.77
Rotatable bonds
7
H-bond acceptors
1
Molar refractivity
77.29
TPSA
8.81
LogP / Solubility
WLOGP
6.36
MLOGP
5.62
XLogP3
6.36
Consensus LogP
6.11
Log S (ESOL)
-5.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.09
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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