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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
187731-26-6 / hexyl-dimethyl-octylazanium bromide
Basic Information
CAS
187731-26-6
Multi CAS
No
Molecular Formula
C16H36BrN
Molecular Weight
322.370000
Exact Mass
321.203110
SMILES
CCCCCCCC[N+](C)(C)CCCCCC.[Br-]
InChI
InChI=1S/C16H36N.BrH/c1-5-7-9-11-12-14-16-17(3,4)15-13-10-8-6-2;/h5-16H2,1-4H3;1H/q+1;/p-1
InChIKey
KIEOLZRKTOBVMX-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
1
Rotatable bonds
12
H-bond acceptors
1
Molar refractivity
79.36
TPSA
0.0000
LogP / Solubility
WLOGP
2.01
MLOGP
1.78
XLogP3
2.01
Consensus LogP
1.93
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.86
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.26
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
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
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