3-methylpyrazine-2-carboxylic acid

• ChemBase ID: 67425
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: c1(c(nccn1)C)C(=O)O
• Canonical SMILES: OC(=O)c1nccnc1C
• InChI: InChI=1S/C6H6N2O2/c1-4-5(6(9)10)8-3-2-7-4/h2-3H,1H3,(H,9,10)
• InChIKey: DEDJQZNLAXYJBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpyrazine-2-carboxylic acid
• IUPAC Traditional name: 3-methylpyrazine-2-carboxylic acid
• Synonyms: 3-Methylpyrazine-2-carboxylic acid

Database IDs

• CAS Number: 41110-28-5
• MDL Number: MFCD08705765
• PubChem SID: 162033160
• PubChem CID: 13153468

CALCULATED PROPERTIES

• Acid pKa: 3.3251824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4499705
• LogD (pH = 7.4): -3.7088037
• Log P: -0.28729564
• Molar Refractivity: 33.2199 cm^3
• Polarizability: 12.717625 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+%; 98%