CAS RN: 24501-21-1
2,4-diamino-3-(nitro)pyridine
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS24501-21-1
- Purity/Analytical Methods: >99.0%
24501-21-1 / 3-nitropyridine-2,4-diamine
Basic Information
CAS
24501-21-1
Multi CAS
No
Molecular Formula
C5H6N4O2
Molecular Weight
154.130000
Exact Mass
154.049075
SMILES
C1=CN=C(C(=C1N)[N+](=O)[O-])N
InChI
InChI=1S/C5H6N4O2/c6-3-1-2-8-5(7)4(3)9(10)11/h1-2H,(H4,6,7,8)
InChIKey
LXNNKGSAWMJWJN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
39.72
TPSA
108.07
LogP / Solubility
WLOGP
0.15
MLOGP
0.13
XLogP3
0.8
Consensus LogP
0.36
Log S (ESOL)
-1.23
Class (ESOL)
Soluble
Log S (Ali)
-0.94
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.91
Class (SILICOS-IT)
Very 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)
-3.55
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
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