Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ＞95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ＞95% | 0 Out of Stock | Shanghai | Inquiry |
872672-50-9 / 1-ethyl-3-methylpyridin-1-ium;ethyl sulfate
Basic Information
CAS
872672-50-9
Multi CAS
No
Molecular Formula
C10H17NO4S
Molecular Weight
247.310000
Exact Mass
247.087829
InChI
InChI=1S/C8H12N.C2H6O4S/c1-3-9-6-4-5-8(2)7-9;1-2-6-7(3,4)5/h4-7H,3H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKey
ZTLWMUBOQHZKNS-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
58.37
TPSA
70.31
LogP / Solubility
WLOGP
0.79
MLOGP
0.7
XLogP3
0.79
Consensus LogP
0.76
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
Class (SILICOS-IT)
Moderately 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)
-3.67
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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1-Butyl-3-methylpyridinium Bromide
- CAS RN: 26576-85-2
- Product Code: ICTB3104
- Purity/Analytical method: >98.0%(T)(HPLC)
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