CAS RN: 1254353-37-1
5,6-Bis(n-octyloxy)-2,1,3-benzothiadiazole
- Product code: SSC-030180
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
1254353-37-1 / 5,6-dioctoxy-2,1,3-benzothiadiazole
Basic Information
CAS
1254353-37-1
Multi CAS
No
Molecular Formula
C22H36N2O2S
Molecular Weight
392.600000
Exact Mass
392.249750
SMILES
CCCCCCCCOC1=CC2=NSN=C2C=C1OCCCCCCCC
InChI
InChI=1S/C22H36N2O2S/c1-3-5-7-9-11-13-15-25-21-17-19-20(24-27-23-19)18-22(21)26-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3
InChIKey
GNYCNFWCQGDJRG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
9
Fraction Csp3
0.73
Rotatable bonds
16
H-bond acceptors
5
Molar refractivity
115.16
TPSA
44.24
LogP / Solubility
WLOGP
7.17
MLOGP
6.33
XLogP3
8.6
Consensus LogP
7.37
Log S (ESOL)
-5.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.08
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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- Product Code: ICTM0976
- Purity/Analytical method: >98.0%(T)
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