CAS RN: 13441-53-7
4-formyl-1-methylpyridin-1-ium 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.20250222 | 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS13441-53-7
- Purity/Analytical Methods: >99.0%
13441-53-7 / 1-methylpyridin-1-ium-4-carbaldehyde iodide
Basic Information
CAS
13441-53-7
Multi CAS
No
Molecular Formula
C7H8INO
Molecular Weight
249.050000
Exact Mass
248.965060
SMILES
C[N+]1=CC=C(C=C1)C=O.[I-]
InChI
InChI=1S/C7H8NO.HI/c1-8-4-2-7(6-9)3-5-8;/h2-6H,1H3;1H/q+1;/p-1
InChIKey
ZXBSOTYVIHPBDT-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
33.01
TPSA
20.95
LogP / Solubility
WLOGP
-2.67
MLOGP
-2.35
XLogP3
-2.67
Consensus LogP
-2.56
Log S (ESOL)
-0.08
Class (ESOL)
Very soluble
Log S (Ali)
0.33
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.82
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)
-6.14
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
1.5
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.
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