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 | Shanghai | Inquiry |
1943-11-9 / trimethyl(nonyl)azanium bromide
Basic Information
CAS
1943-11-9
Multi CAS
No
Molecular Formula
C12H28BrN
Molecular Weight
266.260000
Exact Mass
265.140510
SMILES
CCCCCCCCC[N+](C)(C)C.[Br-]
InChI
InChI=1S/C12H28N.BrH/c1-5-6-7-8-9-10-11-12-13(2,3)4;/h5-12H2,1-4H3;1H/q+1;/p-1
InChIKey
SSEGNMJSEROZIF-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
1
Rotatable bonds
8
H-bond acceptors
1
Molar refractivity
60.89
TPSA
0.0000
LogP / Solubility
WLOGP
0.45
MLOGP
0.4
XLogP3
0.45
Consensus LogP
0.43
Log S (ESOL)
-1.24
Class (ESOL)
Soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
