methyl 3,6-dichloropyrazine-2-carboxylate

• ChemBase ID: 802265
• Molecular Formular: C6H4Cl2N2O2
• Molecular Mass: 207.01416
• Monoisotopic Mass: 205.96498274
• SMILES: c1(c(nc(cn1)Cl)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1nc(Cl)cnc1Cl
• InChI: InChI=1S/C6H4Cl2N2O2/c1-12-6(11)4-5(8)9-2-3(7)10-4/h2H,1H3
• InChIKey: NDAHCKUUSAIJBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,6-dichloropyrazine-2-carboxylate
• IUPAC Traditional name: methyl 3,6-dichloropyrazine-2-carboxylate
• Synonyms: METHYL 3,6-DICHLOROPYRAZINE-2-CARBOXYLATE

Database IDs

• CAS Number: 356783-14-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.375672
• LogD (pH = 7.4): 1.375672
• Log P: 1.375672
• Molar Refractivity: 45.1297 cm^3
• Polarizability: 17.119848 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%