CAS RN: 22601-02-1
N,N,N-trimethyl-1-(pyridin-2-yl)methanaminium iodide
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260616 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS22601-02-1
- Purity/Analytical Methods: >99.0%
22601-02-1 / trimethyl(pyridin-2-ylmethyl)azanium iodide
Basic Information
CAS
22601-02-1
Multi CAS
No
Molecular Formula
C9H15IN2
Molecular Weight
278.130000
Exact Mass
278.028000
SMILES
C[N+](C)(C)CC1=CC=CC=N1.[I-]
InChI
InChI=1S/C9H15N2.HI/c1-11(2,3)8-9-6-4-5-7-10-9;/h4-7H,8H2,1-3H3;1H/q+1;/p-1
InChIKey
AIFRGXDESPVDGF-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
45.97
TPSA
12.89
LogP / Solubility
WLOGP
-1.71
MLOGP
-1.49
XLogP3
-1.71
Consensus LogP
-1.64
Log S (ESOL)
-0.73
Class (ESOL)
Very soluble
Log S (Ali)
-0.61
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.29
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)
-5.63
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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