CAS RN: 20044-78-4
1,2-Benzisothiazole,2,3-dihydro-2-(2-propyn-1-yl)-,1,1-dioxide
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250603 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: SSC-094371
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 |
20044-78-4 / 2-prop-2-ynyl-3H-1,2-benzothiazole 1,1-dioxide
Basic Information
CAS
20044-78-4
Multi CAS
No
Molecular Formula
C10H9NO2S
Molecular Weight
207.250000
Exact Mass
207.035400
SMILES
C#CCN1CC2=CC=CC=C2S1(=O)=O
InChI
InChI=1S/C10H9NO2S/c1-2-7-11-8-9-5-3-4-6-10(9)14(11,12)13/h1,3-6H,7-8H2
InChIKey
VFSSSZORCQBBKC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
52.87
TPSA
37.38
LogP / Solubility
WLOGP
0.82
MLOGP
0.73
XLogP3
0.8
Consensus LogP
0.78
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.81
Class (SILICOS-IT)
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)
-3.4
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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