![CAS 63149-24-6 1,1,2-TRIMETHYL-3-(4-SULFOBUTYL)-1H-BENZ[E]INDOLIUM HYDROXIDE, INNER SALT molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/63149-24-6.gif)
CAS RN: 63149-24-6
1,1,2-TRIMETHYL-3-(4-SULFOBUTYL)-1H-BENZ[E]INDOLIUM HYDROXIDE, INNER SALT
- Product code: SSC-172718
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: ≥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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
63149-24-6 / 4-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)butane-1-sulfonate
Basic Information
CAS
63149-24-6
Multi CAS
Yes
Molecular Formula
C19H23NO3S
Molecular Weight
345.500000
Exact Mass
345.139865
InChI
InChI=1S/C19H23NO3S/c1-14-19(2,3)18-16-9-5-4-8-15(16)10-11-17(18)20(14)12-6-7-13-24(21,22)23/h4-5,8-11H,6-7,12-13H2,1-3H3
InChIKey
GJCURKVOCXJAIV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
10
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
96.24
TPSA
60.21
LogP / Solubility
WLOGP
3.56
MLOGP
3.15
XLogP3
2.9
Consensus LogP
3.2
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.46
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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