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CAS 104920-79-8 Benzeneacetic acid, 4-fluoro-.alpha.-forMyl-, ethyl ester molecular structure lightbox
CAS RN: 104920-79-8

Benzeneacetic acid, 4-fluoro-.alpha.-forMyl-, ethyl ester

  • Product code: SSC-006667
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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 104920-79-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

104920-79-8 / ethyl 2-(4-fluorophenyl)-3-oxopropanoate

Ethyl 2-(4-fluorophenyl)-3-oxopropanoate | ethyl alpha-formyl-4-fluorophenylacetate | Benzeneacetic acid, 4-fluoro-.alpha.-formyl-, ethyl ester

Standard CAS: 104920-79-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
104920-79-8
Multi CAS
No
Molecular Formula
C11H11FO3
Molecular Weight
210.200000
Exact Mass
210.069222
SMILES
CCOC(=O)C(C=O)C1=CC=C(C=C1)F
InChI
InChI=1S/C11H11FO3/c1-2-15-11(14)10(7-13)8-3-5-9(12)6-4-8/h3-7,10H,2H2,1H3
InChIKey
XYXSXSSTNGMQFV-UHFFFAOYSA-N
Synonyms
Ethyl 2-(4-fluorophenyl)-3-oxopropanoate ethyl alpha-formyl-4-fluorophenylacetate Benzeneacetic acid, 4-fluoro-.alpha.-formyl-, ethyl ester CHEMBL3787226 SCHEMBL27971666

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
51.84
TPSA
43.37

LogP / Solubility

WLOGP
1.67
MLOGP
1.47
XLogP3
1.9
Consensus LogP
1.68
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
Class (SILICOS-IT)
Moderately 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)
-2.82

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
2

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