3-methoxypyrazine-2-carboxylic acid

• ChemBase ID: 291817
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: COc1c(nccn1)C(=O)O
• Canonical SMILES: COc1nccnc1C(=O)O
• InChI: InChI=1S/C6H6N2O3/c1-11-5-4(6(9)10)7-2-3-8-5/h2-3H,1H3,(H,9,10)
• InChIKey: HIQNMBCMDBUWJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40155-47-3
• MDL Number: MFCD10697766
• PubChem SID: 180677348
• PubChem CID: 22395692

CALCULATED PROPERTIES

• Acid pKa: 3.8209147
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6655362
• LogD (pH = 7.4): -3.2353244
• Log P: 0.01812046
• Molar Refractivity: 35.4051 cm^3
• Polarizability: 13.54169 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%