CAS RN: 1192352-08-1
4,7-Dibromo-5,6-di-n-octyloxy-2,1,3-benzothiadiazole
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: SSC-019743
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: ≥98%
- 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 | ≥98% | 0 Out of Stock | Beijing | Inquiry |
1192352-08-1 / 4,7-dibromo-5,6-dioctoxy-2,1,3-benzothiadiazole
4,7-dibromo-5,6-bis(octyloxy)-2,1,3-benzothiadiazole | DTXSID00736837 | RefChem:286038
Basic Information
CAS
1192352-08-1
Multi CAS
No
Molecular Formula
C22H34Br2N2O2S
Molecular Weight
550.400000
Exact Mass
550.068730
SMILES
CCCCCCCCOC1=C(C2=NSN=C2C(=C1OCCCCCCCC)Br)Br
InChI
InChI=1S/C22H34Br2N2O2S/c1-3-5-7-9-11-13-15-27-21-17(23)19-20(26-29-25-19)18(24)22(21)28-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKey
VGCVJZVDAAWTFC-UHFFFAOYSA-N
Synonyms
4,7-dibromo-5,6-bis(octyloxy)-2,1,3-benzothiadiazole
DTXSID00736837
RefChem:286038
DTXCID90687581
4,7-Dibromo-5,6-bis(octyloxy)benzo[c][1,2,5]thiadiazole
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
9
Fraction Csp3
0.73
Rotatable bonds
16
H-bond acceptors
5
Molar refractivity
130.56
TPSA
44.24
LogP / Solubility
WLOGP
8.69
MLOGP
7.69
XLogP3
10
Consensus LogP
8.79
Log S (ESOL)
-7.9
Class (ESOL)
Insoluble
Log S (Ali)
-10.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.37
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.1
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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