2-(pyrazin-2-yl)acetic acid

• ChemBase ID: 180347
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: C(=O)(Cc1cnccn1)O
• Canonical SMILES: OC(=O)Cc1cnccn1
• InChI: InChI=1S/C6H6N2O2/c9-6(10)3-5-4-7-1-2-8-5/h1-2,4H,3H2,(H,9,10)
• InChIKey: PSDADIDIQCPEQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrazin-2-yl)acetic acid
• IUPAC Traditional name: pyrazin-2-ylacetic acid
• Synonyms: 2-(Pyrazin-2-yl)acetic acid; 2-Pyrazineacetic acid

Database IDs

• CAS Number: 140914-89-2
• MDL Number: MFCD06796638
• PubChem SID: 164236257
• PubChem CID: 19797048

CALCULATED PROPERTIES

• Acid pKa: 3.0672736
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8441846
• LogD (pH = 7.4): -3.905241
• Log P: -0.43850043
• Molar Refractivity: 32.6798 cm^3
• Polarizability: 12.8011 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%