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CAS 112811-68-4 3-OXO-3-(2,4,5-TRIFLUORO-3-METHOXY-PHENYL)-PROPIONIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 112811-68-4

3-OXO-3-(2,4,5-TRIFLUORO-3-METHOXY-PHENYL)-PROPIONIC ACID ETHYL ESTER

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251113 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-013119
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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 112811-68-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

112811-68-4 / ethyl 3-oxo-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoate

ethyl 3-oxo-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoate | DTXSID80442207 | RefChem:343507

Standard CAS: 112811-68-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
112811-68-4
Multi CAS
Yes
Molecular Formula
C12H11F3O4
Molecular Weight
276.210000
Exact Mass
276.060943
SMILES
CCOC(=O)CC(=O)C1=CC(=C(C(=C1F)OC)F)F
InChI
InChI=1S/C12H11F3O4/c1-3-19-9(17)5-8(16)6-4-7(13)11(15)12(18-2)10(6)14/h4H,3,5H2,1-2H3
InChIKey
WTKWXCRLEWADRT-UHFFFAOYSA-N
Synonyms
ethyl 3-oxo-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoate DTXSID80442207 RefChem:343507 DTXCID80393028 Ethyl 3-methoxy-2,4,5-trifluorobenzoylacetate

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
58.45
TPSA
52.6

LogP / Solubility

WLOGP
2.25
MLOGP
1.99
XLogP3
2.3
Consensus LogP
2.18
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
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)
-2.81

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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