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CAS 21302-20-5 bis(2-ethylhexyl) glutarate molecular structure lightbox
CAS RN: 21302-20-5

bis(2-ethylhexyl) glutarate

  • Product code: SSC-101729
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 21302-20-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

21302-20-5 / bis(2-ethylhexyl) pentanedioate

Standard CAS: 21302-20-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21302-20-5
Multi CAS
No
Molecular Formula
C21H40O4
Molecular Weight
356.500000
Exact Mass
356.292660
SMILES
CCCCC(CC)COC(=O)CCCC(=O)OCC(CC)CCCC
InChI
InChI=1S/C21H40O4/c1-5-9-12-18(7-3)16-24-20(22)14-11-15-21(23)25-17-19(8-4)13-10-6-2/h18-19H,5-17H2,1-4H3
InChIKey
ABXLQQAKBRIHIT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.9
Rotatable bonds
16
H-bond acceptors
4
Molar refractivity
102.38
TPSA
52.6

LogP / Solubility

WLOGP
5.68
MLOGP
5.01
XLogP3
6.5
Consensus LogP
5.73
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.61
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)
-0.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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