methyl 3-amino-5-methoxypyrazine-2-carboxylate

• ChemBase ID: 815694
• Molecular Formular: C7H9N3O3
• Molecular Mass: 183.16466
• Monoisotopic Mass: 183.06439116
• SMILES: c1(c(ncc(n1)OC)C(=O)OC)N
• Canonical SMILES: COc1cnc(c(n1)N)C(=O)OC
• InChI: InChI=1S/C7H9N3O3/c1-12-4-3-9-5(6(8)10-4)7(11)13-2/h3H,1-2H3,(H2,8,10)
• InChIKey: YYQJZNWTAJKTQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-5-methoxypyrazine-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-5-methoxypyrazine-2-carboxylate
• Synonyms: methyl 3-amino-5-methoxypyrazine-2-carboxylate

Database IDs

• CAS Number: 1130-99-0

CALCULATED PROPERTIES

• Acid pKa: 16.029821
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.57954603
• LogD (pH = 7.4): 0.5795461
• Log P: 0.5795461
• Molar Refractivity: 45.1881 cm^3
• Polarizability: 16.758669 Å^3
• Polar Surface Area: 87.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%