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CAS 21080-80-8 ethyl 4-cyclopropyl-2,4-dioxobutanoate molecular structure lightbox
CAS RN: 21080-80-8

ethyl 4-cyclopropyl-2,4-dioxobutanoate

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260214 1g In stock Inquiry
Batchno.20260626 250mg In stock Inquiry
Batchno.20250728 25g In stock Inquiry
Batchno.20250630 5g In stock Inquiry
  • Product code: SSC-100488
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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: 5g
  • Available purity: ＞97%
  • 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 21080-80-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

21080-80-8 / ethyl 4-cyclopropyl-2,4-dioxobutanoate

Standard CAS: 21080-80-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21080-80-8
Multi CAS
No
Molecular Formula
C9H12O4
Molecular Weight
184.190000
Exact Mass
184.073559
SMILES
CCOC(=O)C(=O)CC(=O)C1CC1
InChI
InChI=1S/C9H12O4/c1-2-13-9(12)8(11)5-7(10)6-3-4-6/h6H,2-5H2,1H3
InChIKey
MHKXVJFDESXWFH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.67
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
43.99
TPSA
60.44

LogP / Solubility

WLOGP
0.49
MLOGP
0.43
XLogP3
0.7
Consensus LogP
0.54
Log S (ESOL)
-0.96
Class (ESOL)
Very soluble
Log S (Ali)
-1.42
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.86
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)
-3.5

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
1.5

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