methyl 3-amino-5-chloropyrazine-2-carboxylate

• ChemBase ID: 802710
• Molecular Formular: C6H6ClN3O2
• Molecular Mass: 187.58374
• Monoisotopic Mass: 187.01485413
• SMILES: c1(c(ncc(n1)Cl)C(=O)OC)N
• Canonical SMILES: COC(=O)c1ncc(nc1N)Cl
• InChI: InChI=1S/C6H6ClN3O2/c1-12-6(11)4-5(8)10-3(7)2-9-4/h2H,1H3,(H2,8,10)
• InChIKey: XWKQJSXIVZCCKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-5-chloropyrazine-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-5-chloropyrazine-2-carboxylate
• Synonyms: 3-AMINO-5-CHLORO-PYRAZINE-2-CARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 28643-16-5

CALCULATED PROPERTIES

• Acid pKa: 16.082077
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.96698165
• LogD (pH = 7.4): 0.9669817
• Log P: 0.9669817
• Molar Refractivity: 44.2775 cm^3
• Polarizability: 16.235664 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%