CAS RN: 2094-73-7
Ethyl 1-Adamantanecarboxylate
Product Availability
Choose a grade to view its available package options.
8 package records7 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250315 | 25g / 50g / 100g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: ICTA0722
- Purity/Analytical Methods: >98.0%(GC)
2094-73-7 / ethyl adamantane-1-carboxylate
Basic Information
CAS
2094-73-7
Multi CAS
No
Molecular Formula
C13H20O2
Molecular Weight
208.300000
Exact Mass
208.146330
SMILES
CCOC(=O)C12CC3CC(C1)CC(C3)C2
InChI
InChI=1S/C13H20O2/c1-2-15-12(14)13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,2-8H2,1H3
InChIKey
SYEXGNJRYPOUSI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
57.24
TPSA
26.3
LogP / Solubility
WLOGP
2.77
MLOGP
2.43
XLogP3
3.1
Consensus LogP
2.77
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
Class (SILICOS-IT)
Poorly 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)
-2.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
