methyl 3-amino-6-chloro-5-(methylsulfanyl)pyrazine-2-carboxylate

• ChemBase ID: 815882
• Molecular Formular: C7H8ClN3O2S
• Molecular Mass: 233.67532
• Monoisotopic Mass: 233.00257519
• SMILES: c1(c(nc(c(n1)SC)Cl)C(=O)OC)N
• Canonical SMILES: COC(=O)c1nc(Cl)c(nc1N)SC
• InChI: InChI=1S/C7H8ClN3O2S/c1-13-7(12)3-5(9)11-6(14-2)4(8)10-3/h1-2H3,(H2,9,11)
• InChIKey: FQXZYTMQNZJAEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-6-chloro-5-(methylsulfanyl)pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-6-chloro-5-(methylsulfanyl)pyrazine-2-carboxylate
• Synonyms: METHYL 3-AMINO-6-CHLORO-5-(METHYLTHIO)PYRAZINE-2-CARBOXYLATE

Database IDs

• CAS Number: 1503-13-5

CALCULATED PROPERTIES

• Acid pKa: 16.47878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1896563
• LogD (pH = 7.4): 2.1896563
• Log P: 2.1896563
• Molar Refractivity: 57.3499 cm^3
• Polarizability: 21.109535 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%