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 |
58713-03-4 / 5-acetyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione
Basic Information
CAS
58713-03-4
Multi CAS
Yes
Molecular Formula
C8H10N2O4
Molecular Weight
198.180000
Exact Mass
198.064057
InChI
InChI=1S/C8H10N2O4/c1-4(11)5-6(12)9(2)8(14)10(3)7(5)13/h5H,1-3H3
InChIKey
OWMWKCXXKFMEPC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
45.11
TPSA
74.76
LogP / Solubility
WLOGP
-0.76
MLOGP
-0.67
XLogP3
-0.8
Consensus LogP
-0.74
Log S (ESOL)
-0.53
Class (ESOL)
Very soluble
Log S (Ali)
-0.64
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.44
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.47
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
