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CAS 1799-47-9 ETHYL 9H-PERFLUORONONANOATE molecular structure lightbox
CAS RN: 1799-47-9

ETHYL 9H-PERFLUORONONANOATE

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Batchno.20250927 5g / 25g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1799-47-9
  • Purity/Analytical Methods: >99.0%
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1799-47-9 / ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoate

Standard CAS: 1799-47-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1799-47-9
Multi CAS
No
Molecular Formula
C11H6F16O2
Molecular Weight
474.140000
Exact Mass
474.011230
SMILES
CCOC(=O)C(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C11H6F16O2/c1-2-29-4(28)6(16,17)8(20,21)10(24,25)11(26,27)9(22,23)7(18,19)5(14,15)3(12)13/h3H,2H2,1H3
InChIKey
HRSRZMSDVRJBEZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
0.91
Rotatable bonds
9
H-bond acceptors
2
Molar refractivity
57.27
TPSA
26.3

LogP / Solubility

WLOGP
5.26
MLOGP
4.66
XLogP3
6
Consensus LogP
5.31
Log S (ESOL)
-5.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.19
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)
-1.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Flammable
Signal
Danger
GHS Hazard Statements
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501

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