ethyl 3-hydroxy-5-methylpyrazine-2-carboxylate

• ChemBase ID: 806191
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: c1(c(ncc(n1)C)C(=O)OCC)O
• Canonical SMILES: CCOC(=O)c1ncc(nc1O)C
• InChI: InChI=1S/C8H10N2O3/c1-3-13-8(12)6-7(11)10-5(2)4-9-6/h4H,3H2,1-2H3,(H,10,11)
• InChIKey: LZJZHTZAUNNQGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-hydroxy-5-methylpyrazine-2-carboxylate
• IUPAC Traditional name: ethyl 3-hydroxy-5-methylpyrazine-2-carboxylate
• Synonyms: ETHYL 3-HYDROXY-5-METHYLPYRAZINE-2-CARBOXYLATE

Database IDs

• CAS Number: 141872-22-2

CALCULATED PROPERTIES

• Acid pKa: 11.147185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1562976
• LogD (pH = 7.4): 1.1562222
• Log P: 1.1562986
• Molar Refractivity: 45.032 cm^3
• Polarizability: 17.270918 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%