![CAS 3854-04-4 trimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]azanium:iodide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/3854-04-4(1).gif)
CAS RN: 3854-04-4
trimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]azanium:iodide
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250728 | 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS3854-04-4
- Purity/Analytical Methods: >99.0%
3854-04-4 / trimethyl-[4-(2-oxopyrrolidin-1-yl)but-3-ynyl]azanium iodide
Basic Information
CAS
3854-04-4
Multi CAS
Yes
Molecular Formula
C11H19In2O
Molecular Weight
322.190000
Exact Mass
322.054210
InChI
InChI=1S/C11H19N2O.HI/c1-13(2,3)10-5-4-8-12-9-6-7-11(12)14;/h5-7,9-10H2,1-3H3;1H/q+1;/p-1
InChIKey
CHRKORSYUQVKAQ-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.73
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
56.24
TPSA
20.31
LogP / Solubility
WLOGP
-2.33
MLOGP
-2.04
XLogP3
-2.33
Consensus LogP
-2.23
Log S (ESOL)
-0.24
Class (ESOL)
Very soluble
Log S (Ali)
-0.52
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.06
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)
-6.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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