6-methoxypyrazine-2-carboxylic acid

• ChemBase ID: 50476
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: c1(nc(cnc1)OC)C(=O)O
• Canonical SMILES: COc1cncc(n1)C(=O)O
• InChI: InChI=1S/C6H6N2O3/c1-11-5-3-7-2-4(8-5)6(9)10/h2-3H,1H3,(H,9,10)
• InChIKey: RWGSCFHUIFPLEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxypyrazine-2-carboxylic acid
• IUPAC Traditional name: 6-methoxypyrazine-2-carboxylic acid
• Synonyms: 6-Methoxy-2-pyrazinecarboxylic acid

Database IDs

• CAS Number: 24005-61-6
• MDL Number: MFCD00233277
• PubChem SID: 162055239
• PubChem CID: 818295

CALCULATED PROPERTIES

• Acid pKa: 3.3563967
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1111321
• LogD (pH = 7.4): -3.3954206
• Log P: 0.01812046
• Molar Refractivity: 35.4051 cm^3
• Polarizability: 13.540202 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%