methyl 3-amino-5,6-dimethylpyrazine-2-carboxylate

• ChemBase ID: 804025
• Molecular Formular: C8H11N3O2
• Molecular Mass: 181.19184
• Monoisotopic Mass: 181.08512661
• SMILES: c1(c(nc(c(n1)C)C)C(=O)OC)N
• Canonical SMILES: COC(=O)c1nc(C)c(nc1N)C
• InChI: InChI=1S/C8H11N3O2/c1-4-5(2)11-7(9)6(10-4)8(12)13-3/h1-3H3,(H2,9,11)
• InChIKey: UJVSGFCWQWRGPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-5,6-dimethylpyrazine-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-5,6-dimethylpyrazine-2-carboxylate
• Synonyms: METHYL 3-AMINO-5,6-DIMETHYLPYRAZINE-2-CARBOXYLATE

Database IDs

• CAS Number: 6294-72-0

CALCULATED PROPERTIES

• Acid pKa: 17.587973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40546384
• LogD (pH = 7.4): 0.4054997
• Log P: 0.40550017
• Molar Refractivity: 47.5944 cm^3
• Polarizability: 17.696095 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%