5-ethoxypyrazine-2-carboxylic acid

• ChemBase ID: 289220
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: CCOc1ncc(nc1)C(=O)O
• Canonical SMILES: CCOc1cnc(cn1)C(=O)O
• InChI: InChI=1S/C7H8N2O3/c1-2-12-6-4-8-5(3-9-6)7(10)11/h3-4H,2H2,1H3,(H,10,11)
• InChIKey: LQMBFTKKBNTWEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxypyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-ethoxypyrazine-2-carboxylic acid
• Synonyms: 5-Ethoxypyrazine-2-carboxylic acid

Database IDs

• CAS Number: 1220330-11-9
• PubChem SID: 180674751
• PubChem CID: 57475692

CALCULATED PROPERTIES

• Acid pKa: 3.6017485
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5190585
• LogD (pH = 7.4): -2.9676132
• Log P: 0.3749284
• Molar Refractivity: 40.1537 cm^3
• Polarizability: 15.352129 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%