5-chloro-3-methoxypyrazine-2-carboxylic acid

• ChemBase ID: 814066
• Molecular Formular: C6H5ClN2O3
• Molecular Mass: 188.5685
• Monoisotopic Mass: 187.99886971
• SMILES: c1(c(ncc(n1)Cl)C(=O)O)OC
• Canonical SMILES: COc1nc(Cl)cnc1C(=O)O
• InChI: InChI=1S/C6H5ClN2O3/c1-12-5-4(6(10)11)8-2-3(7)9-5/h2H,1H3,(H,10,11)
• InChIKey: HWUNQKPRZHEORJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-methoxypyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-chloro-3-methoxypyrazine-2-carboxylic acid
• Synonyms: 5-chloro-3-methoxypyrazine-2-carboxylic acid

Database IDs

• CAS Number: 872355-80-1

CALCULATED PROPERTIES

• Acid pKa: 3.8767612
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7858792
• LogD (pH = 7.4): -2.3831608
• Log P: 0.8423423
• Molar Refractivity: 41.2712 cm^3
• Polarizability: 15.599343 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%