methyl 3-amino-6-chloro-5-methoxypyrazine-2-carboxylate

• ChemBase ID: 815693
• Molecular Formular: C7H8ClN3O3
• Molecular Mass: 217.60972
• Monoisotopic Mass: 217.02541881
• SMILES: c1(c(nc(c(n1)OC)Cl)C(=O)OC)N
• Canonical SMILES: COC(=O)c1nc(Cl)c(nc1N)OC
• InChI: InChI=1S/C7H8ClN3O3/c1-13-6-4(8)10-3(5(9)11-6)7(12)14-2/h1-2H3,(H2,9,11)
• InChIKey: YQPDPGXTAPJSAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-6-chloro-5-methoxypyrazine-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-6-chloro-5-methoxypyrazine-2-carboxylate
• Synonyms: methyl 3-amino-6-chloro-5-methoxypyrazine-2-carboxylate

Database IDs

• CAS Number: 2038-34-8

CALCULATED PROPERTIES

• Acid pKa: 16.269697
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.403768
• LogD (pH = 7.4): 1.403768
• Log P: 1.403768
• Molar Refractivity: 51.0542 cm^3
• Polarizability: 18.809996 Å^3
• Polar Surface Area: 87.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%