![CAS 133546-47-1 Naphtho[1,2-c:5,6-c’]bis([1,2,5]thiadiazole) molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/n1105-jpgcontextbwfzdgvyfhjvb3r8mzuzmjf8aw1hz2uvanblz3xomzkvagrhlzg5mze3ndk4ntuynjivtjexmduuanbnfgzmzjg3ntczzgnjothjzdmxzdg2ytawntmymjgyntbmyza5nji5yjg3mda2ymnkymixnzfjzwmxmjcwnzfkmju.jpeg)
CAS RN: 133546-47-1
Naphtho[1,2-c:5,6-c’]bis([1,2,5]thiadiazole)
- Product code: SSC-040388
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: ＞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 |
|---|---|---|---|---|
| 0.25g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
133546-47-1 / [2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazole
Basic Information
CAS
133546-47-1
Multi CAS
No
Molecular Formula
C10H4N4S2
Molecular Weight
244.300000
Exact Mass
243.987738
SMILES
C1=CC2=NSN=C2C3=C1C4=NSN=C4C=C3
InChI
InChI=1S/C10H4N4S2/c1-3-7-10(14-15-11-7)6-2-4-8-9(5(1)6)13-16-12-8/h1-4H
InChIKey
VHHDKHOBNKXVNU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
16
H-bond acceptors
6
Molar refractivity
65.89
TPSA
51.56
LogP / Solubility
WLOGP
2.85
MLOGP
2.51
XLogP3
2.9
Consensus LogP
2.75
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
Class (SILICOS-IT)
Poorly 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)
-2.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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