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CAS 87826-26-4 Diisodecyl 4-Cyclohexene-1,2-dicarboxylate molecular structure lightbox
CAS RN: 87826-26-4

Diisodecyl 4-Cyclohexene-1,2-dicarboxylate

  • Product code: SSC-198154
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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: 25ml
  • Available purity: ≥97%
  • 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 87826-26-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
25ml ≥97% 0 Out of Stock Hong Kong Inquiry

87826-26-4 / bis(8-methylnonyl) cyclohex-4-ene-1,2-dicarboxylate

Standard CAS: 87826-26-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
87826-26-4
Multi CAS
No
Molecular Formula
C28H50O4
Molecular Weight
450.700000
Exact Mass
450.370910
InChI
InChI=1S/C28H50O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,23-26H,5-12,15-22H2,1-4H3
InChIKey
XRFYGUOAWVKOCQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.86
Rotatable bonds
18
H-bond acceptors
4
Molar refractivity
132.35
TPSA
52.6

LogP / Solubility

WLOGP
7.65
MLOGP
6.76
XLogP3
9.5
Consensus LogP
7.97
Log S (ESOL)
-6.26
Class (ESOL)
Insoluble
Log S (Ali)
-8.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.1
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)
-0.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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