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: ≥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 |
|---|---|---|---|---|
| 25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
343851-31-0 / 1-methyl-3-pentylimidazol-1-ium bromide
Basic Information
CAS
343851-31-0
Multi CAS
Yes
Molecular Formula
BC9H17Rn2
Molecular Weight
233.150000
Exact Mass
232.057510
InChI
InChI=1S/C9H17N2.BrH/c1-3-4-5-6-11-8-7-10(2)9-11;/h7-9H,3-6H2,1-2H3;1H/q+1;/p-1
InChIKey
PXFKRXXEFJDOMO-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
45.13
TPSA
8.81
LogP / Solubility
WLOGP
-1.49
MLOGP
-1.31
XLogP3
-1.49
Consensus LogP
-1.43
Log S (ESOL)
-0.39
Class (ESOL)
Very soluble
Log S (Ali)
-0.39
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.42
Class (SILICOS-IT)
Very 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)
-5.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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