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CAS 27214-90-0 Diisooctyl sebacate molecular structure lightbox
CAS RN: 27214-90-0

Diisooctyl sebacate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251207 500ml / 2.5L Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS27214-90-0
  • Purity/Analytical Methods: >99.0%
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27214-90-0 / dioctyl decanedioate

Standard CAS: 27214-90-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
27214-90-0
Multi CAS
No
Molecular Formula
C26H50O4
Molecular Weight
426.700000
Exact Mass
426.370910
SMILES
CCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC
InChI
InChI=1S/C26H50O4/c1-23(2)17-11-9-15-21-29-25(27)19-13-7-5-6-8-14-20-26(28)30-22-16-10-12-18-24(3)4/h23-24H,5-22H2,1-4H3
InChIKey
ZWYAVGUHWPLBGT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.92
Rotatable bonds
23
H-bond acceptors
4
Molar refractivity
125.61
TPSA
52.6

LogP / Solubility

WLOGP
7.91
MLOGP
6.99
XLogP3
9.6
Consensus LogP
8.17
Log S (ESOL)
-5.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.76
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)
0.3

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
2.5

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