CAS RN: 556050-49-8
N-[4-(3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250221 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS556050-49-8
- Purity/Analytical Methods: >99.0%
556050-49-8 / (2,5-dioxopyrrolidin-1-yl) [4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl carbonate
Basic Information
CAS
556050-49-8
Multi CAS
No
Molecular Formula
C22F17H14NO5
Molecular Weight
695.300000
Exact Mass
695.060051
InChI
InChI=1S/C22H14F17NO5/c23-15(24,8-7-10-1-3-11(4-2-10)9-44-14(43)45-40-12(41)5-6-13(40)42)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h1-4H,5-9H2
InChIKey
DLEHONFUGNNFOG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
12
H-bond acceptors
5
Molar refractivity
107.8
TPSA
72.91
LogP / Solubility
WLOGP
7.35
MLOGP
6.52
XLogP3
7.6
Consensus LogP
7.16
Log S (ESOL)
-8.09
Class (ESOL)
Insoluble
Log S (Ali)
-10.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.72
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.75
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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