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

• ChemBase ID: 815691
• Molecular Formular: C7H8ClN3O3S
• Molecular Mass: 249.67472
• Monoisotopic Mass: 248.99748981
• SMILES: c1(c(nc(c(n1)S(=O)C)Cl)C(=O)OC)N
• Canonical SMILES: COC(=O)c1nc(Cl)c(nc1N)S(=O)C
• InChI: InChI=1S/C7H8ClN3O3S/c1-14-7(12)3-5(9)11-6(15(2)13)4(8)10-3/h1-2H3,(H2,9,11)
• InChIKey: VBOJQGZBUQPLJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-6-chloro-5-methanesulfinylpyrazine-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-6-chloro-5-methanesulfinylpyrazine-2-carboxylate
• Synonyms: methyl 3-amino-6-chloro-5-(methylsulfinyl)pyrazine-2-carboxylate

Database IDs

• CAS Number: 1503-05-5

CALCULATED PROPERTIES

• Acid pKa: 16.346386
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.29485384
• LogD (pH = 7.4): 0.29485384
• Log P: 0.29485384
• Molar Refractivity: 58.9526 cm^3
• Polarizability: 21.732368 Å^3
• Polar Surface Area: 95.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%