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 | Beijing | Inquiry |
23408-16-4 / 2-amino-3,5-dinitrophenol
Basic Information
CAS
23408-16-4
Multi CAS
No
Molecular Formula
C6H5N3O5
Molecular Weight
199.120000
Exact Mass
199.022920
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])N)O)[N+](=O)[O-]
InChI
InChI=1S/C6H5N3O5/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10/h1-2,10H,7H2
InChIKey
QDKMCPXBRNXVCF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
2
Molar refractivity
45.83
TPSA
132.53
LogP / Solubility
WLOGP
0.79
MLOGP
0.7
XLogP3
1.1
Consensus LogP
0.86
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-1.76
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.85
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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