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: ＞95%
- 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 | ＞95% | 0 Out of Stock | Shenzhen | Inquiry |
288627-94-1 / 1-hexyl-2,3-dimethylimidazol-3-ium iodide
Basic Information
CAS
288627-94-1
Multi CAS
Yes
Molecular Formula
C11H21In2
Molecular Weight
308.200000
Exact Mass
308.074950
InChI
InChI=1S/C11H21N2.HI/c1-4-5-6-7-8-13-10-9-12(3)11(13)2;/h9-10H,4-8H2,1-3H3;1H/q+1;/p-1
InChIKey
YYXZQUOJBJOARI-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.73
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
54.49
TPSA
8.81
LogP / Solubility
WLOGP
-0.79
MLOGP
-0.69
XLogP3
-0.79
Consensus LogP
-0.76
Log S (ESOL)
-1.18
Class (ESOL)
Soluble
Log S (Ali)
-1.51
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.6
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
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)
-5.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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