CAS RN: 1166827-49-1
2-Pyrazinecarboxylic acid, 1,6-dihydro-3,5-diMethyl-6-oxo-, ethyl ester
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260113 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1166827-49-1
- Purity/Analytical Methods: >99.0%
1166827-49-1 / ethyl 3,5-dimethyl-6-oxo-1H-pyrazine-2-carboxylate
Ethyl 6-hydroxy-3,5-dimethylpyrazine-2-carboxylate | ethyl 3,5-dimethyl-6-oxo-1,6-dihydropyrazine-2-carboxylate | 2-Pyrazinecarboxylic acid, 1,6-dihydro-3,5-dimethyl-6-oxo-, ethyl ester
Basic Information
CAS
1166827-49-1
Multi CAS
Yes
Molecular Formula
C9H12N2O3
Molecular Weight
196.200000
Exact Mass
196.084792
SMILES
CCOC(=O)C1=C(N=C(C(=O)N1)C)C
InChI
InChI=1S/C9H12N2O3/c1-4-14-9(13)7-5(2)10-6(3)8(12)11-7/h4H2,1-3H3,(H,11,12)
InChIKey
HKXCLUPBWYOFNO-UHFFFAOYSA-N
Synonyms
Ethyl 6-hydroxy-3,5-dimethylpyrazine-2-carboxylate
ethyl 3,5-dimethyl-6-oxo-1,6-dihydropyrazine-2-carboxylate
2-Pyrazinecarboxylic acid, 1,6-dihydro-3,5-dimethyl-6-oxo-, ethyl ester
ethyl 3,5-dimethyl-6-oxo-1H-pyrazine-2-carboxylate
SCHEMBL2131407
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
50.29
TPSA
72.05
LogP / Solubility
WLOGP
0.56
MLOGP
0.5
XLogP3
0.1
Consensus LogP
0.39
Log S (ESOL)
-1.6
Class (ESOL)
Soluble
Log S (Ali)
-1.58
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.64
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)
-3.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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