CAS RN: 52447-23-1
PERFLUORONONANOYL CHLORIDE
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS52447-23-1
- Purity/Analytical Methods: >99.0%
52447-23-1 / 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl chloride
Basic Information
CAS
52447-23-1
Multi CAS
No
Molecular Formula
C9CLF17O
Molecular Weight
482.520000
Exact Mass
481.936621
InChI
InChI=1S/C9ClF17O/c10-1(28)2(11,12)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)27
InChIKey
MPWXHQITWLFMQM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Fraction Csp3
0.89
Rotatable bonds
7
H-bond acceptors
1
Molar refractivity
51.54
TPSA
17.07
LogP / Solubility
WLOGP
5.76
MLOGP
5.1
XLogP3
6.6
Consensus LogP
5.82
Log S (ESOL)
-6
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.42
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)
-1.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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