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: 500g
- 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 |
|---|---|---|---|---|
| 500g | ≥98% | 0 Out of Stock | Hong Kong | Inquiry |
17586-89-9 / 2-(2,4-dinitrophenyl)sulfanyl-1,3-benzothiazole
Basic Information
CAS
17586-89-9
Multi CAS
No
Molecular Formula
C13H7N3O4S2
Molecular Weight
333.300000
Exact Mass
332.987798
SMILES
C1=CC=C2C(=C1)N=C(S2)SC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H7N3O4S2/c17-15(18)8-5-6-12(10(7-8)16(19)20)22-13-14-9-3-1-2-4-11(9)21-13/h1-7H
InChIKey
RCPUUVXIUIWMEE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
15
Rotatable bonds
4
H-bond acceptors
7
Molar refractivity
83.49
TPSA
99.17
LogP / Solubility
WLOGP
4.26
MLOGP
3.77
XLogP3
4.4
Consensus LogP
4.14
Log S (ESOL)
-4.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.85
Class (SILICOS-IT)
Slightly 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)
-1.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Flammable
Signal
Warning
GHS Hazard Statements
H228 (100%): Flammable solid [Danger Flammable solids]
Precautionary Statement Codes
P210, P240, P241, P280, and P370+P378
