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CAS 2101206-87-3 Perfluorophenyl 3-(2-(2-(2-(1,3-dioxoisoindolin-2-yloxy)ethoxy)ethoxy)ethoxy)propanoate molecular structure lightbox
CAS RN: 2101206-87-3

Perfluorophenyl 3-(2-(2-(2-(1,3-dioxoisoindolin-2-yloxy)ethoxy)ethoxy)ethoxy)propanoate

  • Product code: SSC-099914
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >97%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2101206-87-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 2 In Stock Beijing Inquiry
0.25g >97% 2 In Stock Beijing Inquiry
1g >97% 2 In Stock Hong Kong Inquiry

2101206-87-3 / (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]ethoxy]propanoate

Standard CAS: 2101206-87-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2101206-87-3
Multi CAS
No
Molecular Formula
C23H20F5NO8
Molecular Weight
533.400000
Exact Mass
533.110907
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)OCCOCCOCCOCCC(=O)OC3=C(C(=C(C(=C3F)F)F)F)F
InChI
InChI=1S/C23H20F5NO8/c24-16-17(25)19(27)21(20(28)18(16)26)37-15(30)5-6-33-7-8-34-9-10-35-11-12-36-29-22(31)13-3-1-2-4-14(13)23(29)32/h1-4H,5-12H2
InChIKey
TZBGIJHXUCXZKB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
14
H-bond acceptors
8
Molar refractivity
111.84
TPSA
100.6

LogP / Solubility

WLOGP
2.96
MLOGP
2.64
XLogP3
2.4
Consensus LogP
2.67
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.26
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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