CAS RN: 1353500-82-9
Ethyl 3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylate
- Product code: SSC-043562
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
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 |
|---|---|---|---|---|
| 1g | >95% | 0 Out of Stock | Beijing | Inquiry |
1353500-82-9 / ethyl 3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylate
Basic Information
CAS
1353500-82-9
Multi CAS
No
Molecular Formula
C11H12N2O3
Molecular Weight
220.220000
Exact Mass
220.084792
SMILES
CCOC(=O)C1=CC2=C(C=C1)NCC(=O)N2
InChI
InChI=1S/C11H12N2O3/c1-2-16-11(15)7-3-4-8-9(5-7)13-10(14)6-12-8/h3-5,12H,2,6H2,1H3,(H,13,14)
InChIKey
ZWJQQFCMPAONCU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
59.52
TPSA
67.43
LogP / Solubility
WLOGP
1.23
MLOGP
1.08
XLogP3
1.1
Consensus LogP
1.14
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
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)
-3.19
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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