CAS RN: 1043023-53-5
9-(iodomethyl)nonadecane
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260301 | 1g / 5g / 25g | Confirm by inquiry | Shanghai, Hebei | Inquiry |
- Product code: starshine_CAS1043023-53-5
- Purity/Analytical Methods: >99.0%
1043023-53-5 / 9-(iodomethyl)nonadecane
9-(iodomethyl)nonadecane | 1-Iodo-2-octyldodecane | MFCD30737970
Basic Information
CAS
1043023-53-5
Multi CAS
No
Molecular Formula
C20H41I
Molecular Weight
408.400000
Exact Mass
408.225300
SMILES
CCCCCCCCCCC(CCCCCCCC)CI
InChI
InChI=1S/C20H41I/c1-3-5-7-9-11-12-14-16-18-20(19-21)17-15-13-10-8-6-4-2/h20H,3-19H2,1-2H3
InChIKey
XFAUJLCVKQRWOW-UHFFFAOYSA-N
Synonyms
9-(iodomethyl)nonadecane
1-Iodo-2-octyldodecane
MFCD30737970
Nonadecane,9-(iodomethyl)-
SCHEMBL868531
Computed Properties
Structural Parameters
Heavy atom count
21
Fraction Csp3
1
Rotatable bonds
17
Molar refractivity
107.6
TPSA
0.0000
LogP / Solubility
WLOGP
8.32
MLOGP
7.35
XLogP3
11.5
Consensus LogP
9.06
Log S (ESOL)
-6.49
Class (ESOL)
Insoluble
Log S (Ali)
-8.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.26
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)
0.69
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
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