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: 1g
- Available purity: 0
- 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 |
|---|---|---|---|---|
| 1g | 0 | 0 Out of Stock | Shanghai | Inquiry |
25234-60-0 / 2-dodecanoyloxyethyl(trimethyl)azanium chloride
Basic Information
CAS
25234-60-0
Multi CAS
No
Molecular Formula
C17H36ClNO2
Molecular Weight
321.900000
Exact Mass
321.243457
SMILES
CCCCCCCCCCCC(=O)OCC[N+](C)(C)C.[Cl-]
InChI
InChI=1S/C17H36NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-17(19)20-16-15-18(2,3)4;/h5-16H2,1-4H3;1H/q+1;/p-1
InChIKey
BBJUKVPDIPYNBS-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
21
Fraction Csp3
0.94
Rotatable bonds
13
H-bond acceptors
2
Molar refractivity
85.7
TPSA
26.3
LogP / Solubility
WLOGP
1.16
MLOGP
1.04
XLogP3
1.16
Consensus LogP
1.12
Log S (ESOL)
-1.71
Class (ESOL)
Soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.28
Class (SILICOS-IT)
Slightly 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)
-3.86
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
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