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CAS 80937-23-1 (E)-Ethyl 4-(3,4-dimethoxyphenyl)-4-oxo-2-butenoate molecular structure lightbox
CAS RN: 80937-23-1

(E)-Ethyl 4-(3,4-dimethoxyphenyl)-4-oxo-2-butenoate

  • Product code: SSC-189563
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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 80937-23-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

80937-23-1 / 4-(3,4-dimethoxyphenyl)-4-oxobut-2-enoic acid

Standard CAS: 80937-23-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
80937-23-1
Multi CAS
Yes
Molecular Formula
C12H12O5
Molecular Weight
236.220000
Exact Mass
236.068473
InChI
InChI=1S/C12H12O5/c1-16-10-5-3-8(7-11(10)17-2)9(13)4-6-12(14)15/h3-7H,1-2H3,(H,14,15)
InChIKey
QUWWWXPLUJFEHM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
60.65
TPSA
72.83

LogP / Solubility

WLOGP
1.53
MLOGP
1.35
XLogP3
1.3
Consensus LogP
1.39
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
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)
-3.08

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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