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CAS 3044-06-2 (1-Ethoxyethylidene)propanedioic acid diethyl ester molecular structure lightbox
CAS RN: 3044-06-2

(1-Ethoxyethylidene)propanedioic acid diethyl ester

  • Product code: SSC-134881
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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: ≥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 3044-06-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

3044-06-2 / diethyl 2-(1-ethoxyethylidene)propanedioate

Standard CAS: 3044-06-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3044-06-2
Multi CAS
Yes
Molecular Formula
C11H18O5
Molecular Weight
230.260000
Exact Mass
230.115424
InChI
InChI=1S/C11H18O5/c1-5-14-8(4)9(10(12)15-6-2)11(13)16-7-3/h5-7H2,1-4H3
InChIKey
TWYCKMOLLPVQMA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.64
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
57.59
TPSA
61.83

LogP / Solubility

WLOGP
1.42
MLOGP
1.26
XLogP3
1.9
Consensus LogP
1.53
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
Class (SILICOS-IT)
Poorly 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)
-3.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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