CAS RN: 2516-37-2
2-BROMO-6-NITROBENZOTHIAZOLE
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-120800
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 | Hong Kong | Inquiry |
2516-37-2 / 2-bromo-6-nitro-1,3-benzothiazole
Basic Information
CAS
2516-37-2
Multi CAS
No
Molecular Formula
C7H3BrN2O2S
Molecular Weight
259.080000
Exact Mass
257.909860
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])SC(=N2)Br
InChI
InChI=1S/C7H3BrN2O2S/c8-7-9-5-2-1-4(10(11)12)3-6(5)13-7/h1-3H
InChIKey
OEDLGBGVVRSXGG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
53.97
TPSA
56.03
LogP / Solubility
WLOGP
2.97
MLOGP
2.62
XLogP3
3.5
Consensus LogP
3.03
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
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
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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