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

• ChemBase ID: 814067
• Molecular Formular: C7H7ClN2O3
• Molecular Mass: 202.59508
• Monoisotopic Mass: 202.01451977
• SMILES: c1(c(ncc(n1)Cl)C(=O)OC)OC
• Canonical SMILES: COC(=O)c1ncc(nc1OC)Cl
• InChI: InChI=1S/C7H7ClN2O3/c1-12-6-5(7(11)13-2)9-3-4(8)10-6/h3H,1-2H3
• InChIKey: ZZWZJRBRQSSBMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 872355-81-2

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.98823637
• LogD (pH = 7.4): 0.98823637
• Log P: 0.98823637
• Molar Refractivity: 46.0403 cm^3
• Polarizability: 17.631926 Å^3
• Polar Surface Area: 61.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%