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CAS 108783-91-1 METHYL 4-(4-ETHOXYPHENYL)-2,4-DIOXOBUTANOATE molecular structure lightbox
CAS RN: 108783-91-1

METHYL 4-(4-ETHOXYPHENYL)-2,4-DIOXOBUTANOATE

  • Product code: SSC-010051
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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 108783-91-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

108783-91-1 / methyl 4-(4-ethoxyphenyl)-2,4-dioxobutanoate

SCHEMBL5870890

Standard CAS: 108783-91-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
108783-91-1
Multi CAS
Yes
Molecular Formula
C13H14O5
Molecular Weight
250.250000
Exact Mass
250.084124
SMILES
CCOC1=CC=C(C=C1)C(=O)CC(=O)C(=O)OC
InChI
InChI=1S/C13H14O5/c1-3-18-10-6-4-9(5-7-10)11(14)8-12(15)13(16)17-2/h4-7H,3,8H2,1-2H3
InChIKey
PFPBZQIEMJJXBN-UHFFFAOYSA-N
Synonyms
SCHEMBL5870890

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
63.58
TPSA
69.67

LogP / Solubility

WLOGP
1.4
MLOGP
1.24
XLogP3
1.8
Consensus LogP
1.48
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.17
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)
-3.25

Drug-likeness / Medicinal Chemistry

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

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