![CAS 2064-04-2 methyl bicyclo[2.2.2]octane-1-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2064-04-2.gif)
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 | Shanghai | Inquiry |
2064-04-2 / methyl bicyclo[2.2.2]octane-1-carboxylate
Basic Information
CAS
2064-04-2
Multi CAS
No
Molecular Formula
C10H16O2
Molecular Weight
168.230000
Exact Mass
168.115030
SMILES
COC(=O)C12CCC(CC1)CC2
InChI
InChI=1S/C10H16O2/c1-12-9(11)10-5-2-8(3-6-10)4-7-10/h8H,2-7H2,1H3
InChIKey
ZZQHNCFQLQSTAS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.9
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
45.64
TPSA
26.3
LogP / Solubility
WLOGP
2.13
MLOGP
1.87
XLogP3
2.4
Consensus LogP
2.13
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
Class (SILICOS-IT)
Moderately 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)
-2.23
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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