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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥97% | 0 Out of Stock | Shenzhen | Inquiry |
2050-66-0 / 4-chloro-1-[(4-chloro-2-nitrophenyl)disulfanyl]-2-nitrobenzene
Basic Information
CAS
2050-66-0
Multi CAS
No
Molecular Formula
C12H6Cl2N2O4S2
Molecular Weight
377.200000
Exact Mass
375.914604
SMILES
C1=CC(=C(C=C1Cl)[N+](=O)[O-])SSC2=C(C=C(C=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C12H6Cl2N2O4S2/c13-7-1-3-11(9(5-7)15(17)18)21-22-12-4-2-8(14)6-10(12)16(19)20/h1-6H
InChIKey
DESADCWXGJLRSR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
87.93
TPSA
86.28
LogP / Solubility
WLOGP
5.61
MLOGP
4.96
XLogP3
4.6
Consensus LogP
5.06
Log S (ESOL)
-5.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.37
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
