CAS RN: 56910-99-7
4-Carboxy-2,1-benzisothiazol
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock1 grade group
- Product code: SSC-164951
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 | Shenzhen | Inquiry |
56910-99-7 / 2,1-benzothiazole-4-carboxylic acid
Basic Information
CAS
56910-99-7
Multi CAS
Yes
Molecular Formula
C8H5NO2S
Molecular Weight
179.200000
Exact Mass
179.004100
InChI
InChI=1S/C8H5NO2S/c10-8(11)5-2-1-3-7-6(5)4-12-9-7/h1-4H,(H,10,11)
InChIKey
YAFYLKLDOSWFAI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.58
TPSA
50.19
LogP / Solubility
WLOGP
1.99
MLOGP
1.75
XLogP3
1.8
Consensus LogP
1.85
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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