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: ≥99%
- 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 | ≥99% | 0 Out of Stock | Hong Kong | Inquiry |
26112-50-5 / 2-hydroxypropyl(trimethyl)azanium iodide
Basic Information
CAS
26112-50-5
Multi CAS
No
Molecular Formula
C6H16INO
Molecular Weight
245.100000
Exact Mass
245.027660
SMILES
CC(C[N+](C)(C)C)O.[I-]
InChI
InChI=1S/C6H16NO.HI/c1-6(8)5-7(2,3)4;/h6,8H,5H2,1-4H3;1H/q+1;/p-1
InChIKey
FOILINVEQJRMPF-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
34.58
TPSA
20.23
LogP / Solubility
WLOGP
-2.92
MLOGP
-2.57
XLogP3
-2.92
Consensus LogP
-2.8
Log S (ESOL)
0.61
Class (ESOL)
Highly soluble
Log S (Ali)
0.54
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.93
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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- CAS RN: 54812-86-1
- Product Code: ICTM1843
- Purity/Analytical method: >97.0%(GC)
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