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CAS 1380290-31-2 Ethyl 3-(3-oxocyclobutyl)propanoate molecular structure lightbox
CAS RN: 1380290-31-2

Ethyl 3-(3-oxocyclobutyl)propanoate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250424 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1380290-31-2
  • Purity/Analytical Methods: >99.0%
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1380290-31-2 / ethyl 3-(3-oxocyclobutyl)propanoate

Standard CAS: 1380290-31-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1380290-31-2
Multi CAS
No
Molecular Formula
C9H14O3
Molecular Weight
170.210000
Exact Mass
170.094294
SMILES
CCOC(=O)CCC1CC(=O)C1
InChI
InChI=1S/C9H14O3/c1-2-12-9(11)4-3-7-5-8(10)6-7/h7H,2-6H2,1H3
InChIKey
BTDQXRFPXRGREK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.78
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
43.6
TPSA
43.37

LogP / Solubility

WLOGP
1.31
MLOGP
1.15
XLogP3
0.5
Consensus LogP
0.99
Log S (ESOL)
-1.46
Class (ESOL)
Soluble
Log S (Ali)
-1.9
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.33
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)
-2.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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