![CAS 1334412-35-9 2-Azabicyclo[2.2.2]octan-3-one, 1-(hydroxyMethyl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1334412-35-9.gif)
CAS RN: 1334412-35-9
2-Azabicyclo[2.2.2]octan-3-one, 1-(hydroxyMethyl)-
- Product code: SSC-040182
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 | Hong Kong | Inquiry |
1334412-35-9 / 1-(hydroxymethyl)-2-azabicyclo[2.2.2]octan-3-one
Basic Information
CAS
1334412-35-9
Multi CAS
No
Molecular Formula
C8H13NO2
Molecular Weight
155.190000
Exact Mass
155.094629
SMILES
C1CC2(CCC1C(=O)N2)CO
InChI
InChI=1S/C8H13NO2/c10-5-8-3-1-6(2-4-8)7(11)9-8/h6,10H,1-5H2,(H,9,11)
InChIKey
TWYQQDHZKSEDPD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.88
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
39.92
TPSA
49.33
LogP / Solubility
WLOGP
0.04
MLOGP
0.03
XLogP3
-0.3
Consensus LogP
-0.08
Log S (ESOL)
-0.76
Class (ESOL)
Very soluble
Log S (Ali)
-0.86
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.82
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)
-3.64
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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![CAS 1334414-41-3 ETHYL 4-BENZYL-7-Boc-4,7-DIAZABICYCLO[4,3,0]NONANE-1-CARBOXYLATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB82685135.gif)