CAS RN: 1166756-76-8
Ethyl 3-(5-Ethyl-1,2,4-oxadiazol-3-yl)benzoate
- Product code: SSC-016601
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1166756-76-8 / ethyl 3-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoate
AC3056 | RefChem:551423 | 2,6-di-t-butyl-4-((dimethyl-4-methoxyphenylsilyl)methyloxy)phenol
Basic Information
CAS
1166756-76-8
Multi CAS
No
Molecular Formula
C13H14N2O3
Molecular Weight
246.260000
Exact Mass
246.100442
SMILES
CCC1=NC(=NO1)C2=CC(=CC=C2)C(=O)OCC
InChI
InChI=1S/C13H14N2O3/c1-3-11-14-12(15-18-11)9-6-5-7-10(8-9)13(16)17-4-2/h5-8H,3-4H2,1-2H3
InChIKey
YKLAIEJAARWSHQ-UHFFFAOYSA-N
Synonyms
AC3056
RefChem:551423
2,6-di-t-butyl-4-((dimethyl-4-methoxyphenylsilyl)methyloxy)phenol
AC 3056
ETHYL 3-(5-ETHYL-1,2,4-OXADIAZOL-3-YL)BENZOATE
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.31
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
65.07
TPSA
65.22
LogP / Solubility
WLOGP
2.48
MLOGP
2.18
XLogP3
2.9
Consensus LogP
2.52
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
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)
-2.46
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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