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

• ChemBase ID: 84160
• Molecular Formular: C6H6ClN3O2S
• Molecular Mass: 219.64874
• Monoisotopic Mass: 218.98692513
• SMILES: n1c(c(nc(c1Cl)S)N)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(Cl)c(nc1N)S
• InChI: InChI=1S/C6H6ClN3O2S/c1-12-6(11)2-4(8)10-5(13)3(7)9-2/h1H3,(H3,8,10,13)
• InChIKey: VYNNDHCOWCZSFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02180536
• PubChem SID: 162071276
• PubChem CID: 2781558

CALCULATED PROPERTIES

• Acid pKa: 6.494307
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6143789
• LogD (pH = 7.4): 0.81257194
• Log P: 1.6546464
• Molar Refractivity: 52.6008 cm^3
• Polarizability: 19.291798 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true