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CAS 101987-86-4 Ethyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate molecular structure lightbox
CAS RN: 101987-86-4

Ethyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate

  • Product code: SSC-003140
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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: 25g
  • Available purity: ＞97%
  • 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 101987-86-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Shenzhen Inquiry

101987-86-4 / ethyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate

Ethyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate | ETHYL 3-CHLORO-2,4,5-TRIFLUOROBENZOYLACETATE | MFCD09037898

Standard CAS: 101987-86-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
101987-86-4
Multi CAS
Yes
Molecular Formula
C11H8ClF3O3
Molecular Weight
280.630000
Exact Mass
280.011406
SMILES
CCOC(=O)CC(=O)C1=CC(=C(C(=C1F)Cl)F)F
InChI
InChI=1S/C11H8ClF3O3/c1-2-18-8(17)4-7(16)5-3-6(13)11(15)9(12)10(5)14/h3H,2,4H2,1H3
InChIKey
LZMXLCPYJNRWNQ-UHFFFAOYSA-N
Synonyms
Ethyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate ETHYL 3-CHLORO-2,4,5-TRIFLUOROBENZOYLACETATE MFCD09037898 C11H8ClF3O3 Benzenepropanoic acid, 3-chloro-2,4,5-trifluoro-beta-oxo-, ethyl ester

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
56.91
TPSA
43.37

LogP / Solubility

WLOGP
2.89
MLOGP
2.56
XLogP3
2.9
Consensus LogP
2.78
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.95
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.37
Class (SILICOS-IT)
Slightly 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)
-2.38

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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