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CAS 1166756-75-7 Methyl 3-(5-Ethyl-1,2,4-oxadiazol-3-yl)benzoate molecular structure lightbox
CAS RN: 1166756-75-7

Methyl 3-(5-Ethyl-1,2,4-oxadiazol-3-yl)benzoate

  • Product code: SSC-016600
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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: 5g
  • 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 1166756-75-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1166756-75-7 / methyl 3-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoate

METHYL 3-(5-ETHYL-1,2,4-OXADIAZOL-3-YL)BENZOATE | MFCD12198871 | Methyl3-(5-Ethyl-1,2,4-oxadiazol-3-yl)benzoate

Standard CAS: 1166756-75-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1166756-75-7
Multi CAS
No
Molecular Formula
C12H12N2O3
Molecular Weight
232.230000
Exact Mass
232.084792
SMILES
CCC1=NC(=NO1)C2=CC(=CC=C2)C(=O)OC
InChI
InChI=1S/C12H12N2O3/c1-3-10-13-11(14-17-10)8-5-4-6-9(7-8)12(15)16-2/h4-7H,3H2,1-2H3
InChIKey
ZMZWEVVWKCLHFX-UHFFFAOYSA-N
Synonyms
METHYL 3-(5-ETHYL-1,2,4-OXADIAZOL-3-YL)BENZOATE MFCD12198871 Methyl3-(5-Ethyl-1,2,4-oxadiazol-3-yl)benzoate AC3055 SY005715

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
60.45
TPSA
65.22

LogP / Solubility

WLOGP
2.09
MLOGP
1.84
XLogP3
2.5
Consensus LogP
2.14
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.26
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.66

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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