CAS RN: 26576-85-2
1-Butyl-3-methylpyridinium Bromide
Product Availability
Choose a grade to view its available package options.
8 package records8 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250811 | 100g | In stock | Shanghai | Inquiry |
| Batchno.20250607 | 1g | In stock | Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu | Inquiry |
| Batchno.20260616 | 1g / 5g / 25g / 100g | Confirm by inquiry | Shanghai, Shandong, Hebei, Guangdong | Inquiry |
| Batchno.20260529 | 25g | In stock | Shanghai | Inquiry |
| Batchno.20260518 | 5g | In stock | Shanghai, Tianjin, Wuhan, Chengdu | Inquiry |
- Product code: ICTB3104
- Purity/Analytical Methods: >98.0%(T)(HPLC)
26576-85-2 / 1-butyl-3-methylpyridin-1-ium bromide
Basic Information
CAS
26576-85-2
Multi CAS
No
Molecular Formula
C10H16BrN
Molecular Weight
230.140000
Exact Mass
229.046610
SMILES
CCCC[N+]1=CC=CC(=C1)C.[Br-]
InChI
InChI=1S/C10H16N.BrH/c1-3-4-7-11-8-5-6-10(2)9-11;/h5-6,8-9H,3-4,7H2,1-2H3;1H/q+1;/p-1
InChIKey
GNPWBXOERPGDFI-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
46.28
TPSA
3.88
LogP / Solubility
WLOGP
-0.91
MLOGP
-0.8
XLogP3
-0.91
Consensus LogP
-0.87
Log S (ESOL)
-0.86
Class (ESOL)
Very soluble
Log S (Ali)
-0.79
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.76
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)
-4.77
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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