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CAS 1225574-45-7 Ethyl 4-(5-fluoro-2-methoxyphenyl)-2,4-dioxobutanoate molecular structure lightbox
CAS RN: 1225574-45-7

Ethyl 4-(5-fluoro-2-methoxyphenyl)-2,4-dioxobutanoate

  • Product code: SSC-025554
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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 1225574-45-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1225574-45-7 / ethyl 4-(5-fluoro-2-methoxyphenyl)-2,4-dioxobutanoate

Standard CAS: 1225574-45-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1225574-45-7
Multi CAS
No
Molecular Formula
C13H13FO5
Molecular Weight
268.240000
Exact Mass
268.074702
SMILES
CCOC(=O)C(=O)CC(=O)C1=C(C=CC(=C1)F)OC
InChI
InChI=1S/C13H13FO5/c1-3-19-13(17)11(16)7-10(15)9-6-8(14)4-5-12(9)18-2/h4-6H,3,7H2,1-2H3
InChIKey
ITPCRIFSWAGHTH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
63.54
TPSA
69.67

LogP / Solubility

WLOGP
1.54
MLOGP
1.36
XLogP3
1.9
Consensus LogP
1.6
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.4
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)
-3.26

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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