CAS RN: 287188-58-3
sodiuM 2,3,3-triMethyl-3H-indole-5-sulfonate
- Product code: SSC-130362
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 | Shenzhen | Inquiry |
287188-58-3 / sodium 2,3,3-trimethylindole-5-sulfonate
Basic Information
CAS
287188-58-3
Multi CAS
Yes
Molecular Formula
C11H12NNaO3S
Molecular Weight
261.270000
Exact Mass
261.043559
InChI
InChI=1S/C11H13NO3S.Na/c1-7-11(2,3)9-6-8(16(13,14)15)4-5-10(9)12-7;/h4-6H,1-3H3,(H,13,14,15);/q;+1/p-1
InChIKey
VLSLTESEMMTYMX-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
60.2
TPSA
69.56
LogP / Solubility
WLOGP
-1.02
MLOGP
-0.89
XLogP3
-1.02
Consensus LogP
-0.98
Log S (ESOL)
-1.01
Class (ESOL)
Soluble
Log S (Ali)
-0.96
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.63
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.04
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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