methyl 3-amino-5-hydroxypyrazine-2-carboxylate

• ChemBase ID: 815690
• Molecular Formular: C6H7N3O3
• Molecular Mass: 169.13808
• Monoisotopic Mass: 169.0487411
• SMILES: c1(c(ncc(n1)O)C(=O)OC)N
• Canonical SMILES: COC(=O)c1ncc(nc1N)O
• InChI: InChI=1S/C6H7N3O3/c1-12-6(11)4-5(7)9-3(10)2-8-4/h2H,1H3,(H3,7,9,10)
• InChIKey: JYUKXBXGBDQLMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1503-03-3

CALCULATED PROPERTIES

• Acid pKa: 10.10743
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.43364143
• LogD (pH = 7.4): 0.43281353
• Log P: 0.43365204
• Molar Refractivity: 40.7058 cm^3
• Polarizability: 14.880526 Å^3
• Polar Surface Area: 98.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%