CAS RN: 384347-06-2
N-OCTYLPYRIDINIUM BIS(TRIFLUOROMETHYLSULFONYL)IMIDE
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS384347-06-2
- Purity/Analytical Methods: >99.0%
384347-06-2 / bis(trifluoromethylsulfonyl)azanide;1-octylpyridin-1-ium
Basic Information
CAS
384347-06-2
Multi CAS
Yes
Molecular Formula
C15F6H22N2O4S2
Molecular Weight
472.500000
Exact Mass
472.092519
InChI
InChI=1S/C13H22N.C2F6NO4S2/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7,9-10,12-13H,2-6,8,11H2,1H3;/q+1;-1
InChIKey
REYBKXICDFBMEW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
9
H-bond acceptors
4
Molar refractivity
93.32
TPSA
86.26
LogP / Solubility
WLOGP
4.39
MLOGP
3.9
XLogP3
4.39
Consensus LogP
4.23
Log S (ESOL)
-5.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.46
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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