![CAS 16536-48-4 Bis(pentafluorophenyl) Oxalate [Chemiluminescence Reagent] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/a5305-jpgcontextbwfzdgvyfhjvb3r8mze3njv8aw1hz2uvanblz3xoywivadmwlzg5mjg1mtq1mzk1ntavqtuzmduuanbnfdjiodm3zgq1mmjlm2y1yzcyy2jkm2yzyty3ogi4nzlhmdvhzmuxnzhhodg0mmflzje4mjnlmjbmztvhogu4yty.jpeg)
CAS RN: 16536-48-4
Bis(pentafluorophenyl) Oxalate [Chemiluminescence Reagent]
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: ICTA5305
16536-48-4 / bis(2,3,4,5,6-pentafluorophenyl) oxalate
Basic Information
CAS
16536-48-4
Multi CAS
No
Molecular Formula
C14F10O4
Molecular Weight
422.130000
Exact Mass
421.963690
SMILES
C1(=C(C(=C(C(=C1F)F)F)F)F)OC(=O)C(=O)OC2=C(C(=C(C(=C2F)F)F)F)F
InChI
InChI=1S/C14F10O4/c15-1-3(17)7(21)11(8(22)4(1)18)27-13(25)14(26)28-12-9(23)5(19)2(16)6(20)10(12)24
InChIKey
YMTUYHWOWDFXOX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
63.73
TPSA
52.6
LogP / Solubility
WLOGP
3.59
MLOGP
3.18
XLogP3
4.5
Consensus LogP
3.76
Log S (ESOL)
-4.9
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.62
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.75
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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