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: 100g
- Available purity: ≥98%
- 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 |
|---|---|---|---|---|
| 100g | ≥98% | 0 Out of Stock | Hong Kong | Inquiry |
23616-79-7 / benzyl(tributyl)azanium chloride
Basic Information
CAS
23616-79-7
Multi CAS
No
Molecular Formula
C19H34ClN
Molecular Weight
311.900000
Exact Mass
311.237978
SMILES
CCCC[N+](CCCC)(CCCC)CC1=CC=CC=C1.[Cl-]
InChI
InChI=1S/C19H34N.ClH/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19;/h10-14H,4-9,15-18H2,1-3H3;1H/q+1;/p-1
InChIKey
VJGNLOIQCWLBJR-UHFFFAOYSA-M
Physical Properties
Physical Description
White hygroscopic crystalline powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.68
Rotatable bonds
11
H-bond acceptors
1
Molar refractivity
89.73
TPSA
0.0000
LogP / Solubility
WLOGP
2.41
MLOGP
2.13
XLogP3
2.41
Consensus LogP
2.32
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.01
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)
-2.91
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
2.5
