2-(5-methylpyrazin-2-yl)acetic acid

• ChemBase ID: 814319
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: C(C(=O)O)c1cnc(cn1)C
• Canonical SMILES: Cc1cnc(cn1)CC(=O)O
• InChI: InChI=1S/C7H8N2O2/c1-5-3-9-6(4-8-5)2-7(10)11/h3-4H,2H2,1H3,(H,10,11)
• InChIKey: XXSBUDAMUZHBRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methylpyrazin-2-yl)acetic acid
• IUPAC Traditional name: (5-methylpyrazin-2-yl)acetic acid
• Synonyms: 2-(5-methylpyrazin-2-yl)acetic acid

Database IDs

• CAS Number: 431071-67-9

CALCULATED PROPERTIES

• Acid pKa: 3.3479583
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.447763
• LogD (pH = 7.4): -3.7234342
• Log P: -0.30713025
• Molar Refractivity: 37.2713 cm^3
• Polarizability: 14.5516205 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%