CAS RN: 68909-18-2
Pyridinium, 1-(phenylmethyl)-, ethyl methyl derivs., chlorides
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.20250505 | 1kg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS68909-18-2
- Purity/Analytical Methods: >99.0%
68909-18-2 / 1-benzyl-1-methyl-2H-pyridin-1-ium chloride
Basic Information
CAS
68909-18-2
Multi CAS
Yes
Molecular Formula
C13H16CLN
Molecular Weight
221.720000
Exact Mass
221.097127
InChI
InChI=1S/C13H16N.ClH/c1-14(10-6-3-7-11-14)12-13-8-4-2-5-9-13;/h2-10H,11-12H2,1H3;1H/q+1;/p-1
InChIKey
NBNVYJFZJWMHPR-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.23
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
59.48
TPSA
0.0000
LogP / Solubility
WLOGP
-0.28
MLOGP
-0.24
XLogP3
-0.28
Consensus LogP
-0.27
Log S (ESOL)
-1.2
Class (ESOL)
Soluble
Log S (Ali)
-1.18
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.11
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
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)
-4.27
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
2
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