![CAS 854357-34-9 8-CHLORO-2,3-DIHYDROTHIENO[2,3-G][1,4]BENZODIOXINE-7-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB1472947.gif)
CAS RN: 854357-34-9
8-CHLORO-2,3-DIHYDROTHIENO[2,3-G][1,4]BENZODIOXINE-7-CARBOXYLIC ACID
- Product code: SSC-193809
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
854357-34-9 / 8-chloro-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carboxylic acid
Basic Information
CAS
854357-34-9
Multi CAS
No
Molecular Formula
C11H7CLO4S
Molecular Weight
270.690000
Exact Mass
269.975358
InChI
InChI=1S/C11H7ClO4S/c12-9-5-3-6-7(16-2-1-15-6)4-8(5)17-10(9)11(13)14/h3-4H,1-2H2,(H,13,14)
InChIKey
YANVGPUCJYUCGY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
64.78
TPSA
55.76
LogP / Solubility
WLOGP
3.02
MLOGP
2.67
XLogP3
3.1
Consensus LogP
2.93
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.05
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.22
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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