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CAS 26225-79-6 Ethofumesate molecular structure lightbox
CAS RN: 26225-79-6

Ethofumesate

  • Product code: SSC-123444
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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 26225-79-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

26225-79-6 / (2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methanesulfonate

Standard CAS: 26225-79-6 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
26225-79-6
Multi CAS
No
Molecular Formula
C13H18O5S
Molecular Weight
286.350000
Exact Mass
286.087495
SMILES
CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C
InChI
InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3
InChIKey
IRCMYGHHKLLGHV-UHFFFAOYSA-N

Physical Properties

Melting Point
70-72 °C MP: 69-71 °C (technical grades)
Density
1.29 at 20 °C
Physical Description
White solid; [Merck Index] Colorless solid
Appearance
White crystaline solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
70.98
TPSA
61.83

LogP / Solubility

WLOGP
2.06
MLOGP
1.82
XLogP3
2.7
Consensus LogP
2.19
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
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)
-3.01

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
2

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