3-chloro-6-methoxypyrazine-2-carboxylic acid

• ChemBase ID: 801792
• Molecular Formular: C6H5ClN2O3
• Molecular Mass: 188.5685
• Monoisotopic Mass: 187.99886971
• SMILES: c1(c(nc(cn1)OC)C(=O)O)Cl
• Canonical SMILES: COc1cnc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C6H5ClN2O3/c1-12-3-2-8-5(7)4(9-3)6(10)11/h2H,1H3,(H,10,11)
• InChIKey: KBLLDLUTGMTULS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-methoxypyrazine-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-6-methoxypyrazine-2-carboxylic acid
• Synonyms: 3-CHLORO-6-METHOXYPYRAZINE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.9897587
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6295679
• LogD (pH = 7.4): -2.6334538
• Log P: 0.8423423
• Molar Refractivity: 41.2712 cm^3
• Polarizability: 15.603858 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%