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CAS 345-72-2 ETHYL 3-FLUORO-4-METHOXYBENZOYLFORMATE molecular structure lightbox
CAS RN: 345-72-2

ETHYL 3-FLUORO-4-METHOXYBENZOYLFORMATE

  • Product code: SSC-140987
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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: ≥96%
  • 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 345-72-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥96% 0 Out of Stock Shanghai Inquiry

345-72-2 / ethyl 2-(3-fluoro-4-methoxyphenyl)-2-oxoacetate

Standard CAS: 345-72-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
345-72-2
Multi CAS
No
Molecular Formula
C11FH11O4
Molecular Weight
226.200000
Exact Mass
226.064137
InChI
InChI=1S/C11H11FO4/c1-3-16-11(14)10(13)7-4-5-9(15-2)8(12)6-7/h4-6H,3H2,1-2H3
InChIKey
MKCWXEZQXVQTTN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
53.92
TPSA
52.6

LogP / Solubility

WLOGP
1.58
MLOGP
1.39
XLogP3
2.1
Consensus LogP
1.69
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
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)
-2.98

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
1.5

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