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: ＞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 |
|---|---|---|---|---|
| 5g | ＞95% | 0 Out of Stock | Shenzhen | Inquiry |
1469-74-5 / (3-nitrophenyl)-(4-nitrophenyl)methanone
Basic Information
CAS
1469-74-5
Multi CAS
No
Molecular Formula
C13H8N2O5
Molecular Weight
272.210000
Exact Mass
272.043321
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H8N2O5/c16-13(9-4-6-11(7-5-9)14(17)18)10-2-1-3-12(8-10)15(19)20/h1-8H
InChIKey
ZEGCOKXUTZGBGN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
69.63
TPSA
103.35
LogP / Solubility
WLOGP
2.73
MLOGP
2.41
XLogP3
2.9
Consensus LogP
2.68
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.18
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)
-2.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Flammable
Signal
Danger
GHS Hazard Statements
H228 (100%): Flammable solid [Danger Flammable solids]
Precautionary Statement Codes
P210, P240, P241, P280, and P370+P378
