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CAS 20730-58-9 2-(2-Methoxyphenoxy)propanedioic acid diethyl ester molecular structure lightbox
CAS RN: 20730-58-9

2-(2-Methoxyphenoxy)propanedioic acid diethyl ester

  • Product code: SSC-097610
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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 20730-58-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

20730-58-9 / diethyl 2-(2-methoxyphenoxy)propanedioate

Standard CAS: 20730-58-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20730-58-9
Multi CAS
No
Molecular Formula
C14H18O6
Molecular Weight
282.290000
Exact Mass
282.110338
SMILES
CCOC(=O)C(C(=O)OCC)OC1=CC=CC=C1OC
InChI
InChI=1S/C14H18O6/c1-4-18-13(15)12(14(16)19-5-2)20-11-9-7-6-8-10(11)17-3/h6-9,12H,4-5H2,1-3H3
InChIKey
QPUXZGQASDDLMQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
7
H-bond acceptors
6
Molar refractivity
70.68
TPSA
71.06

LogP / Solubility

WLOGP
1.57
MLOGP
1.39
XLogP3
2.6
Consensus LogP
1.85
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
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)
-3.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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