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CAS 741286-80-6 Benzenebutanoic acid, 2-fluoro-α,γ-dioxo-, ethyl ester molecular structure lightbox
CAS RN: 741286-80-6

Benzenebutanoic acid, 2-fluoro-α,γ-dioxo-, ethyl ester

  • Product code: SSC-183535
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 10g, 0.1g, 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 741286-80-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 5 In Stock Hong Kong Inquiry
5g ≥95% 5 In Stock Shenzhen Inquiry
10g ≥95% 2 In Stock Shenzhen Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

741286-80-6 / ethyl 4-(2-fluorophenyl)-2,4-dioxobutanoate

Standard CAS: 741286-80-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
741286-80-6
Multi CAS
No
Molecular Formula
C12FH11O4
Molecular Weight
238.210000
Exact Mass
238.064137
InChI
InChI=1S/C12H11FO4/c1-2-17-12(16)11(15)7-10(14)8-5-3-4-6-9(8)13/h3-6H,2,7H2,1H3
InChIKey
GQXSEGQBHXMHFU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
56.99
TPSA
60.44

LogP / Solubility

WLOGP
1.53
MLOGP
1.35
XLogP3
2
Consensus LogP
1.63
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.08
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)
-3.09

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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