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: ≥98%
- 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 | ≥98% | 0 Out of Stock | Beijing | Inquiry |
4415-88-7 / 4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
Basic Information
CAS
4415-88-7
Multi CAS
No
Molecular Formula
C8H6N2O4
Molecular Weight
194.140000
Exact Mass
194.032757
InChI
InChI=1S/C8H6N2O4/c11-5-1-2(6(12)9-5)4-3(1)7(13)10-8(4)14/h1-4H,(H,9,11,12)(H,10,13,14)
InChIKey
NWRWMFOKSXWCHV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
40.26
TPSA
92.34
LogP / Solubility
WLOGP
-2.22
MLOGP
-1.96
XLogP3
-2.4
Consensus LogP
-2.19
Log S (ESOL)
0.36
Class (ESOL)
Highly soluble
Log S (Ali)
0.45
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.92
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)
-5.48
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
