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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
5468-36-0 / 5,6,7,8-tetrahydro-2H-cinnolin-3-one
Basic Information
CAS
5468-36-0
Multi CAS
Yes
Molecular Formula
C8H10N2O
Molecular Weight
150.180000
Exact Mass
150.079313
InChI
InChI=1S/C8H10N2O/c11-8-5-6-3-1-2-4-7(6)9-10-8/h5H,1-4H2,(H,10,11)
InChIKey
YZVBTQDJTRCXMW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
41.5
TPSA
45.75
LogP / Solubility
WLOGP
0.65
MLOGP
0.56
XLogP3
0.5
Consensus LogP
0.57
Log S (ESOL)
-1.58
Class (ESOL)
Soluble
Log S (Ali)
-1.26
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.17
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
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)
-3.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
