CAS RN: 2876-13-3
1-benzylpyridinium chloride
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.20260305 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2876-13-3
- Purity/Analytical Methods: >99.0%
2876-13-3 / 1-benzylpyridin-1-ium chloride
Basic Information
CAS
2876-13-3
Multi CAS
Yes
Molecular Formula
C12H12CLN
Molecular Weight
205.680000
Exact Mass
205.065827
InChI
InChI=1S/C12H12N.ClH/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;/h1-10H,11H2;1H/q+1;/p-1
InChIKey
GNPSDJOWGWWXSS-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
52.18
TPSA
3.88
LogP / Solubility
WLOGP
-0.97
MLOGP
-0.86
XLogP3
-0.97
Consensus LogP
-0.93
Log S (ESOL)
-1
Class (ESOL)
Soluble
Log S (Ali)
-0.54
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.43
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.67
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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