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CAS 141419-94-5 Ethyl 4-oxotetrahydro-2H-pyran-3-carboxylate molecular structure lightbox
CAS RN: 141419-94-5

Ethyl 4-oxotetrahydro-2H-pyran-3-carboxylate

  • Product code: SSC-051720
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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, 5g, 10g
  • 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 141419-94-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry
10g ≥95% 0 Out of Stock Shanghai Inquiry

141419-94-5 / ethyl 4-oxooxane-3-carboxylate

Standard CAS: 141419-94-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
141419-94-5
Multi CAS
No
Molecular Formula
C8H12O4
Molecular Weight
172.180000
Exact Mass
172.073559
SMILES
CCOC(=O)C1COCCC1=O
InChI
InChI=1S/C8H12O4/c1-2-12-8(10)6-5-11-4-3-7(6)9/h6H,2-5H2,1H3
InChIKey
ZUJSLBBFQOCMFB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
40.57
TPSA
52.6

LogP / Solubility

WLOGP
0.16
MLOGP
0.13
Consensus LogP
0.1
Log S (ESOL)
-0.87
Class (ESOL)
Very soluble
Log S (Ali)
-1.08
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.15
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)
-3.66

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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