CAS RN: 4845-58-3
2-Mercapto-6-nitrobenzothiazole
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: SSC-155242
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: 10g
- Available purity: ≥96%
- 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 |
|---|---|---|---|---|
| 10g | ≥96% | 0 Out of Stock | Beijing | Inquiry |
4845-58-3 / 6-nitro-3H-1,3-benzothiazole-2-thione
Basic Information
CAS
4845-58-3
Multi CAS
Yes
Molecular Formula
C7H4N2O2S2
Molecular Weight
212.300000
Exact Mass
211.971420
InChI
InChI=1S/C7H4N2O2S2/c10-9(11)4-1-2-5-6(3-4)13-7(12)8-5/h1-3H,(H,8,12)
InChIKey
QPOZGXKWWKLJDK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
53.66
TPSA
58.93
LogP / Solubility
WLOGP
2.87
MLOGP
2.52
XLogP3
2.2
Consensus LogP
2.53
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
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)
-1.98
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
