CAS RN: 209529-81-7
5-NITROBARBITURIC ACID HYDRATE 95
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260627 | 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS209529-81-7
- Purity/Analytical Methods: >99.0%
209529-81-7 / 5-nitro-1,3-diazinane-2,4,6-trione;hydrate
Basic Information
CAS
209529-81-7
Multi CAS
No
Molecular Formula
C4H5N3O6
Molecular Weight
191.100000
Exact Mass
191.017835
SMILES
C1(C(=O)NC(=O)NC1=O)[N+](=O)[O-].O
InChI
InChI=1S/C4H3N3O5.H2O/c8-2-1(7(11)12)3(9)6-4(10)5-2;/h1H,(H2,5,6,8,9,10);1H2
InChIKey
YKGZAIJTCJOZNK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
36.08
TPSA
149.91
LogP / Solubility
WLOGP
-2.83
MLOGP
-2.49
XLogP3
-2.83
Consensus LogP
-2.72
Log S (ESOL)
0.82
Class (ESOL)
Highly soluble
Log S (Ali)
0.91
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.32
Class (SILICOS-IT)
Highly 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)
-5.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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