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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
13505-02-7 / 4-nitropyridin-3-amine
Basic Information
CAS
13505-02-7
Multi CAS
No
Molecular Formula
C5H5N3O2
Molecular Weight
139.110000
Exact Mass
139.038176
SMILES
C1=CN=CC(=C1[N+](=O)[O-])N
InChI
InChI=1S/C5H5N3O2/c6-4-3-7-2-1-5(4)8(9)10/h1-3H,6H2
InChIKey
SXIUYRNIWXQXEA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
35.3
TPSA
82.05
LogP / Solubility
WLOGP
0.57
MLOGP
0.5
XLogP3
0.6
Consensus LogP
0.56
Log S (ESOL)
-1.44
Class (ESOL)
Soluble
Log S (Ali)
-1.11
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.16
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
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)
-3.16
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
1.5
