CAS RN: 6639-62-9
methyl 3-oxo1,2-benzisothiazole-2(3H)-acetate 1,1-dioxide
- Product code: SSC-176054
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 | Hong Kong | Inquiry |
6639-62-9 / methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
Basic Information
CAS
6639-62-9
Multi CAS
Yes
Molecular Formula
C10H9NO5S
Molecular Weight
255.250000
Exact Mass
255.020144
InChI
InChI=1S/C10H9NO5S/c1-16-9(12)6-11-10(13)7-4-2-3-5-8(7)17(11,14)15/h2-5H,6H2,1H3
InChIKey
YWLDQSMTDJWJCC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
56.68
TPSA
80.75
LogP / Solubility
MLOGP
0.01
XLogP3
0.5
Consensus LogP
0.17
Log S (ESOL)
-1.55
Class (ESOL)
Soluble
Log S (Ali)
-1.66
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.56
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
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)
-4.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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6-CHLORO-2,3-DIOXO-1,2,3,4-TETRAHYDROQUINOXALINE
- CAS RN: 6639-79-8
- Product Code: SSC-176055
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