CAS RN: 171512-02-0
Cyclobutanecarboxylic acid, 1-methyl-2-oxo-, ethyl ester (9CI)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250601 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS171512-02-0
- Purity/Analytical Methods: >99.0%
171512-02-0 / ethyl 1-methyl-2-oxocyclobutane-1-carboxylate
Basic Information
CAS
171512-02-0
Multi CAS
No
Molecular Formula
C8H12O3
Molecular Weight
156.180000
Exact Mass
156.078644
SMILES
CCOC(=O)C1(CCC1=O)C
InChI
InChI=1S/C8H12O3/c1-3-11-7(10)8(2)5-4-6(8)9/h3-5H2,1-2H3
InChIKey
KKHJVVQIAWRCQC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
38.98
TPSA
43.37
LogP / Solubility
WLOGP
0.92
MLOGP
0.8
XLogP3
0.9
Consensus LogP
0.87
Log S (ESOL)
-1.26
Class (ESOL)
Soluble
Log S (Ali)
-1.5
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.68
Class (SILICOS-IT)
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)
-3.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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