2-(5-methoxypyrazin-2-yl)acetic acid

• ChemBase ID: 814309
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: C(C(=O)O)c1cnc(cn1)OC
• Canonical SMILES: COc1cnc(cn1)CC(=O)O
• InChI: InChI=1S/C7H8N2O3/c1-12-6-4-8-5(3-9-6)2-7(10)11/h3-4H,2H2,1H3,(H,10,11)
• InChIKey: YSBSYSCFWCCLQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methoxypyrazin-2-yl)acetic acid
• IUPAC Traditional name: (5-methoxypyrazin-2-yl)acetic acid
• Synonyms: 2-(5-methoxypyrazin-2-yl)acetic acid

Database IDs

• CAS Number: 1196146-57-2

CALCULATED PROPERTIES

• Acid pKa: 3.0454822
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.423142
• LogD (pH = 7.4): -3.470719
• Log P: -0.0017141587
• Molar Refractivity: 39.4565 cm^3
• Polarizability: 15.365657 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%