CAS RN: 6613-64-5
1-(3-Sulfopropyl)-2-vinylpyridinium Hydroxide Inner Salt
- Product code: SSC-175774
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: 25g
- Available purity: ≥97%
- 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 |
|---|---|---|---|---|
| 25g | ≥97% | 0 Out of Stock | Hong Kong | Inquiry |
6613-64-5 / 3-(2-ethenylpyridin-1-ium-1-yl)propane-1-sulfonate
Basic Information
CAS
6613-64-5
Multi CAS
Yes
Molecular Formula
C10H13NO3S
Molecular Weight
227.280000
Exact Mass
227.061614
InChI
InChI=1S/C10H13NO3S/c1-2-10-6-3-4-7-11(10)8-5-9-15(12,13)14/h2-4,6-7H,1,5,8-9H2
InChIKey
DNHDSWZXBHTLDP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
55.91
TPSA
61.08
LogP / Solubility
WLOGP
0.55
MLOGP
0.49
XLogP3
0.9
Consensus LogP
0.65
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-1.82
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.2
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)
-3.71
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
