6-methylpyrazine-2-carboxylic acid

• ChemBase ID: 67465
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: c1(cncc(n1)C)C(=O)O
• Canonical SMILES: Cc1cncc(n1)C(=O)O
• InChI: InChI=1S/C6H6N2O2/c1-4-2-7-3-5(8-4)6(9)10/h2-3H,1H3,(H,9,10)
• InChIKey: YDSUJIRXXROKQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylpyrazine-2-carboxylic acid
• IUPAC Traditional name: 6-methylpyrazine-2-carboxylic acid
• Synonyms: 6-Methylpyrazine-2-carboxylic acid; 2-Carboxy-6-methylpyrazine

Database IDs

• CAS Number: 5521-61-9
• MDL Number: MFCD08705756
• PubChem SID: 162033200
• PubChem CID: 470897

CALCULATED PROPERTIES

• Acid pKa: 3.461287
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3315408
• LogD (pH = 7.4): -3.6782835
• Log P: -0.28729564
• Molar Refractivity: 33.2199 cm^3
• Polarizability: 12.717086 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%