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: 25g
- 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 |
|---|---|---|---|---|
| 25g | ≥97% | 0 Out of Stock | Beijing | Inquiry |
105890-71-9 / tributyl(hexyl)phosphanium bromide
Tributylhexylphosphonium Bromide | RefChem:899127 | 842-166-4
Basic Information
CAS
105890-71-9
Multi CAS
No
Molecular Formula
C18H40BrP
Molecular Weight
367.400000
Exact Mass
366.205100
SMILES
CCCCCC[P+](CCCC)(CCCC)CCCC.[Br-]
InChI
InChI=1S/C18H40P.BrH/c1-5-9-13-14-18-19(15-10-6-2,16-11-7-3)17-12-8-4;/h5-18H2,1-4H3;1H/q+1;/p-1
InChIKey
ZBZFETNHIRABGK-UHFFFAOYSA-M
Synonyms
Tributylhexylphosphonium Bromide
RefChem:899127
842-166-4
Tributyl(hexyl)phosphonium bromide
tributyl(hexyl)phosphanium;bromide
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
1
Rotatable bonds
14
H-bond acceptors
1
Molar refractivity
95.25
TPSA
0.0000
LogP / Solubility
WLOGP
3.99
MLOGP
3.53
XLogP3
3.99
Consensus LogP
3.84
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.04
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-2.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
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
