CAS RN: 76-21-1
9H-HEXADECAFLUORONONANOIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251212 | 5g / 10g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS76-21-1
- Purity/Analytical Methods: >99.0%
76-21-1 / 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoic acid
Basic Information
CAS
76-21-1
Multi CAS
No
Molecular Formula
C9F16H2O2
Molecular Weight
446.080000
Exact Mass
445.979930
InChI
InChI=1S/C9H2F16O2/c10-1(11)3(12,13)5(16,17)7(20,21)9(24,25)8(22,23)6(18,19)4(14,15)2(26)27/h1H,(H,26,27)
InChIKey
RARQGXBOCXOJPM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Fraction Csp3
0.89
Rotatable bonds
8
H-bond acceptors
1
H-bond donors
1
Molar refractivity
48.27
TPSA
37.3
LogP / Solubility
WLOGP
4.78
MLOGP
4.24
XLogP3
5.3
Consensus LogP
4.77
Log S (ESOL)
-5.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.67
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.49
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-2.05
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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