![CAS 570412-84-9 4-tert-Butyl-1-(3-sulfopropyl)pyridinium Hydroxide Inner Salt [for Biochemical Research] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/b4030-jpgcontextbwfzdgvyfhjvb3r8mji3njz8aw1hz2uvanblz3xomzivagfklzkwotgwotazndg1nzqvqjqwmzauanbnfdzlmdu5ywnhnzk2mdjmn2fhmdyznzi0ymu0m2i5yme4zmqxnjewntzmmzq3mzk1zmi5n2rmmmjjzjyzztg0mtk.jpeg)
CAS RN: 570412-84-9
4-tert-Butyl-1-(3-sulfopropyl)pyridinium Hydroxide Inner Salt [for Biochemical Research]
- Product code: SSC-165136
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: 1g
- Available purity: 98.0%
- 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 |
|---|---|---|---|---|
| 1g | 98.0% | 0 Out of Stock | Hong Kong | Inquiry |
570412-84-9 / 3-(4-tert-butylpyridin-1-ium-1-yl)propane-1-sulfonate
Basic Information
CAS
570412-84-9
Multi CAS
Yes
Molecular Formula
C12H19NO3S
Molecular Weight
257.350000
Exact Mass
257.108565
InChI
InChI=1S/C12H19NO3S/c1-12(2,3)11-5-8-13(9-6-11)7-4-10-17(14,15)16/h5-6,8-9H,4,7,10H2,1-3H3
InChIKey
QMGYGZCGWOKPGR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
64.52
TPSA
61.08
LogP / Solubility
WLOGP
1.21
MLOGP
1.07
XLogP3
1.8
Consensus LogP
1.36
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
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)
-3.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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