CAS RN: 98778-40-6
(Ferrocenylmethyl)dodecyldimethylammonium Bromide
- Product code: SSC-212832
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ＞95% | 0 Out of Stock | Shenzhen | Inquiry |
98778-40-6 / cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-dodecyl-dimethylazanium;iron(2+);bromide
Basic Information
CAS
98778-40-6
Multi CAS
Yes
Molecular Formula
C25H42BRFEN
Molecular Weight
492.400000
Exact Mass
491.185000
InChI
InChI=1S/C20H37N.C5H5.BrH.Fe/c1-4-5-6-7-8-9-10-11-12-15-18-21(2,3)19-20-16-13-14-17-20;1-2-4-5-3-1;;/h13-14,16-17H,4-12,15,18-19H2,1-3H3;1-5H;1H;/q;-1;;+2/p-1
InChIKey
UKJUSUHBFJPPBZ-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
10
Fraction Csp3
0.6
Rotatable bonds
13
H-bond acceptors
3
Molar refractivity
116.59
TPSA
0.0000
LogP / Solubility
WLOGP
4.31
MLOGP
3.83
XLogP3
4.31
Consensus LogP
4.15
Log S (ESOL)
-5.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
