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CAS 22163-52-6 1,4-Benzenedicarboxylic acid 1-ethyl 4-methyl ester molecular structure lightbox
CAS RN: 22163-52-6

1,4-Benzenedicarboxylic acid 1-ethyl 4-methyl ester

  • Product code: SSC-106612
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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: ＞97%
  • 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 22163-52-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

22163-52-6 / 4-O-ethyl 1-O-methyl benzene-1,4-dicarboxylate

Standard CAS: 22163-52-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22163-52-6
Multi CAS
No
Molecular Formula
C11H12O4
Molecular Weight
208.210000
Exact Mass
208.073559
SMILES
CCOC(=O)C1=CC=C(C=C1)C(=O)OC
InChI
InChI=1S/C11H12O4/c1-3-15-11(13)9-6-4-8(5-7-9)10(12)14-2/h4-7H,3H2,1-2H3
InChIKey
SGPZSOQUJLFTMQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
53.74
TPSA
52.6

LogP / Solubility

WLOGP
1.65
MLOGP
1.45
XLogP3
2.7
Consensus LogP
1.93
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
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)
-2.82

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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