sodium 2-methyl-2-(pyrazin-2-yl)propanoate

• ChemBase ID: 61537
• Molecular Formular: C8H9N2NaO2
• Molecular Mass: 188.15903
• Monoisotopic Mass: 188.05617182
• SMILES: C(C(=O)[O-])(c1nccnc1)(C)C.[Na+]
• Canonical SMILES: [O-]C(=O)C(c1nccnc1)(C)C.[Na+]
• InChI: InChI=1S/C8H10N2O2.Na/c1-8(2,7(11)12)6-5-9-3-4-10-6;/h3-5H,1-2H3,(H,11,12);/q;+1/p-1
• InChIKey: NDQNDQSINGBKCF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-methyl-2-(pyrazin-2-yl)propanoate
• IUPAC Traditional name: sodium 2-methyl-2-(pyrazin-2-yl)propanoate
• Synonyms: Sodium 2-methyl-2-(pyrazin-2-yl)propanoate

Database IDs

• MDL Number: MFCD12401611
• PubChem SID: 162027278
• PubChem CID: 45598103

CALCULATED PROPERTIES

• Acid pKa: 3.3709135
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4565432
• LogD (pH = 7.4): -2.7500055
• Log P: 0.66050017
• Molar Refractivity: 52.5924 cm^3
• Polarizability: 16.33643 Å^3
• Polar Surface Area: 65.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false