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CAS 697245-66-2 ETHYL 3-(3,4-DIMETHOXYPHENYL)-1,2,4-OXADIAZOLE-5-CARBOXYLATE molecular structure lightbox
CAS RN: 697245-66-2

ETHYL 3-(3,4-DIMETHOXYPHENYL)-1,2,4-OXADIAZOLE-5-CARBOXYLATE

  • Product code: SSC-179468
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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 697245-66-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

697245-66-2 / ethyl 3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylate

Standard CAS: 697245-66-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
697245-66-2
Multi CAS
No
Molecular Formula
C13H14N2O5
Molecular Weight
278.260000
Exact Mass
278.090272
InChI
InChI=1S/C13H14N2O5/c1-4-19-13(16)12-14-11(15-20-12)8-5-6-9(17-2)10(7-8)18-3/h5-7H,4H2,1-3H3
InChIKey
UAOQPEANZVBDPV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
11
Fraction Csp3
0.31
Rotatable bonds
5
H-bond acceptors
7
Molar refractivity
68.79
TPSA
83.68

LogP / Solubility

WLOGP
1.93
MLOGP
1.71
XLogP3
2.3
Consensus LogP
1.98
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.05

Drug-likeness / Medicinal Chemistry

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

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