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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
2791-57-3 / 1-bromo-3,7,11,15-tetramethylhexadecane
Basic Information
CAS
2791-57-3
Multi CAS
No
Molecular Formula
C20H41Br
Molecular Weight
361.400000
Exact Mass
360.239160
SMILES
CC(C)CCCC(C)CCCC(C)CCCC(C)CCBr
InChI
InChI=1S/C20H41Br/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h17-20H,6-16H2,1-5H3
InChIKey
DNKBEUKCVDMKFH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Fraction Csp3
1
Rotatable bonds
14
Molar refractivity
102.29
TPSA
0.0000
LogP / Solubility
WLOGP
7.85
MLOGP
6.92
XLogP3
9.9
Consensus LogP
8.22
Log S (ESOL)
-6.1
Class (ESOL)
Insoluble
Log S (Ali)
-8.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.2
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)
0.65
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
4
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- CAS RN: 876-53-9
- Product Code: SSC-197743
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