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CAS 1765-48-6 11H-PERFLUOROUNDECANOIC ACID molecular structure lightbox
CAS RN: 1765-48-6

11H-PERFLUOROUNDECANOIC ACID

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  • Product code: starshine_CAS1765-48-6
  • Purity/Analytical Methods: >99.0%
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1765-48-6 / 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecanoic acid

Standard CAS: 1765-48-6 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1765-48-6
Multi CAS
No
Molecular Formula
C11H2F20O2
Molecular Weight
546.100000
Exact Mass
545.973543
SMILES
C(C(C(C(C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C11H2F20O2/c12-1(13)3(14,15)5(18,19)7(22,23)9(26,27)11(30,31)10(28,29)8(24,25)6(20,21)4(16,17)2(32)33/h1H,(H,32,33)
InChIKey
MMYNPHSPRPZSSN-UHFFFAOYSA-N

Physical Properties

Physical Description
White solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
33
Fraction Csp3
0.91
Rotatable bonds
10
H-bond acceptors
1
H-bond donors
1
Molar refractivity
58.16
TPSA
37.3

LogP / Solubility

WLOGP
6.05
MLOGP
5.37
XLogP3
6.7
Consensus LogP
6.04
Log S (ESOL)
-6.38
Class (ESOL)
Insoluble
Log S (Ali)
-8.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.43
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)
-1.75

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501

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