![CAS 1486519-87-2 3-azabicyclo[3.1.1]heptan-6-one hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1486519-87-2.gif)
CAS RN: 1486519-87-2
3-azabicyclo[3.1.1]heptan-6-one hydrochloride
- Product code: SSC-058881
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 |
1486519-87-2 / 3-azabicyclo[3.1.1]heptan-6-one;hydrochloride
Basic Information
CAS
1486519-87-2
Multi CAS
No
Molecular Formula
C6H10ClNO
Molecular Weight
147.600000
Exact Mass
147.045092
SMILES
C1C2CNCC1C2=O.Cl
InChI
InChI=1S/C6H9NO.ClH/c8-6-4-1-5(6)3-7-2-4;/h4-5,7H,1-3H2;1H
InChIKey
LBVGWIKTJNGJKZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.83
H-bond acceptors
2
H-bond donors
1
Molar refractivity
36.72
TPSA
29.1
LogP / Solubility
WLOGP
0.22
MLOGP
0.18
XLogP3
0.22
Consensus LogP
0.21
Log S (ESOL)
-0.89
Class (ESOL)
Very soluble
Log S (Ali)
-0.93
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.8
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)
-3.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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