![CAS 80808-96-4 1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one(SALTDATA: FREE) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/80808-96-4.gif)
CAS RN: 80808-96-4
1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one(SALTDATA: FREE)
- Product code: SSC-189452
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 | Beijing | Inquiry |
80808-96-4 / 1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
Basic Information
CAS
80808-96-4
Multi CAS
Yes
Molecular Formula
C9H16N2O
Molecular Weight
168.240000
Exact Mass
168.126263
InChI
InChI=1S/C9H16N2O/c1-8-3-10-5-9(2,7(8)12)6-11-4-8/h10-11H,3-6H2,1-2H3
InChIKey
VAXDAORNOMZREO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.89
H-bond acceptors
3
H-bond donors
2
Molar refractivity
46.96
TPSA
41.13
LogP / Solubility
WLOGP
-0.23
MLOGP
-0.2
XLogP3
-0.6
Consensus LogP
-0.34
Log S (ESOL)
-0.74
Class (ESOL)
Very soluble
Log S (Ali)
-0.78
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.57
Class (SILICOS-IT)
Very 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)
-3.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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