CAS RN: 188672-83-5
2-Benzothiazolecarbonitrile,6-nitro-(9CI)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251206 | 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: SSC-087803
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 | Beijing | Inquiry |
188672-83-5 / 6-nitro-1,3-benzothiazole-2-carbonitrile
Basic Information
CAS
188672-83-5
Multi CAS
No
Molecular Formula
C8H3N3O2S
Molecular Weight
205.200000
Exact Mass
204.994598
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])SC(=N2)C#N
InChI
InChI=1S/C8H3N3O2S/c9-4-8-10-6-2-1-5(11(12)13)3-7(6)14-8/h1-3H
InChIKey
HBTRWBUZKBTJBI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
50.99
TPSA
79.82
LogP / Solubility
WLOGP
2.08
MLOGP
1.83
XLogP3
2.5
Consensus LogP
2.14
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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