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CAS 28418-00-0 oxetane-2-carboxylic acid ethyl ester molecular structure lightbox
CAS RN: 28418-00-0

oxetane-2-carboxylic acid ethyl ester

  • Product code: SSC-129657
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 28418-00-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

28418-00-0 / ethyl oxetane-2-carboxylate

Standard CAS: 28418-00-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
28418-00-0
Multi CAS
No
Molecular Formula
C6H10O3
Molecular Weight
130.140000
Exact Mass
130.062994
SMILES
CCOC(=O)C1CCO1
InChI
InChI=1S/C6H10O3/c1-2-8-6(7)5-3-4-9-5/h5H,2-4H2,1H3
InChIKey
KWGPSDZDBAGXEY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
30.99
TPSA
35.53

LogP / Solubility

WLOGP
0.34
MLOGP
0.29
XLogP3
0.5
Consensus LogP
0.38
Log S (ESOL)
-0.73
Class (ESOL)
Very soluble
Log S (Ali)
-0.87
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.03
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)
-3.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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