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CAS 1471-85-8 ethyl 4-Methyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-2-carboxylate molecular structure lightbox
CAS RN: 1471-85-8

ethyl 4-Methyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-2-carboxylate

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Batchno.20250120 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1471-85-8
  • Purity/Analytical Methods: >99.0%
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1471-85-8 / ethyl 4-methyl-3-oxo-1,2-dihydropyrido[2,3-b]pyrazine-2-carboxylate

Standard CAS: 1471-85-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1471-85-8
Multi CAS
No
Molecular Formula
C11H13N3O3
Molecular Weight
235.240000
Exact Mass
235.095691
SMILES
CCOC(=O)C1C(=O)N(C2=C(N1)C=CC=N2)C
InChI
InChI=1S/C11H13N3O3/c1-3-17-11(16)8-10(15)14(2)9-7(13-8)5-4-6-12-9/h4-6,8,13H,3H2,1-2H3
InChIKey
YVZPFROYTHZESM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
61.69
TPSA
71.53

LogP / Solubility

WLOGP
0.4
MLOGP
0.36
XLogP3
0.8
Consensus LogP
0.52
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.76
Class (SILICOS-IT)
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)
-3.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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