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CAS 106-03-6 bis(6-methylheptyl) azelate molecular structure lightbox
CAS RN: 106-03-6

bis(6-methylheptyl) azelate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260620 25mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS106-03-6
  • Purity/Analytical Methods: >99.0%
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106-03-6 / bis(6-methylheptyl) nonanedioate

Diisooctyl azelate | Nonanedioic acid, diisooctyl ester | Nonanedioic acid, 1,9-diisooctyl ester

Standard CAS: 106-03-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
106-03-6
Multi CAS
No
Molecular Formula
C25H48O4
Molecular Weight
412.600000
Exact Mass
412.355260
SMILES
CC(C)CCCCCOC(=O)CCCCCCCC(=O)OCCCCCC(C)C
InChI
InChI=1S/C25H48O4/c1-22(2)16-10-8-14-20-28-24(26)18-12-6-5-7-13-19-25(27)29-21-15-9-11-17-23(3)4/h22-23H,5-21H2,1-4H3
InChIKey
CYNJQGPDCDNZBL-UHFFFAOYSA-N
Synonyms
Diisooctyl azelate Nonanedioic acid, diisooctyl ester Nonanedioic acid, 1,9-diisooctyl ester EINECS 247-774-8 DTXSID9067221

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
0.92
Rotatable bonds
20
H-bond acceptors
4
Molar refractivity
120.85
TPSA
52.6

LogP / Solubility

WLOGP
7.24
MLOGP
6.39
XLogP3
8.5
Consensus LogP
7.38
Log S (ESOL)
-5.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.75
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)
-0.1

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

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 17 of 17 companies. For more detailed information, please visit ECHA C&L website.

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