CAS RN: 184026-06-0
2,3-Dicyano-6-nitronaphthalene
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock2 grade groups
- Product code: SSC-085113
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 | Shenzhen | Inquiry |
184026-06-0 / 6-nitronaphthalene-2,3-dicarbonitrile
Basic Information
CAS
184026-06-0
Multi CAS
No
Molecular Formula
C12H5N3O2
Molecular Weight
223.190000
Exact Mass
223.038176
SMILES
C1=CC(=CC2=CC(=C(C=C21)C#N)C#N)[N+](=O)[O-]
InChI
InChI=1S/C12H5N3O2/c13-6-10-3-8-1-2-12(15(16)17)5-9(8)4-11(10)7-14/h1-5H
InChIKey
JJSGXASWKOLCMQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
60.03
TPSA
90.72
LogP / Solubility
WLOGP
2.49
MLOGP
2.2
XLogP3
2.4
Consensus LogP
2.36
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.3
Class (SILICOS-IT)
Poorly 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)
-2.31
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501
