5-(2-methylpropyl)pyrazine-2-carboxylic acid

• ChemBase ID: 801768
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: c1c(ncc(n1)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cc1ncc(nc1)C(=O)O)C
• InChI: InChI=1S/C9H12N2O2/c1-6(2)3-7-4-11-8(5-10-7)9(12)13/h4-6H,3H2,1-2H3,(H,12,13)
• InChIKey: XBNIPWNOJGKDMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylpropyl)pyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-(2-methylpropyl)pyrazine-2-carboxylic acid
• Synonyms: 5-ISOBUTYLPYRAZINE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.55368
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7965266
• LogD (pH = 7.4): -2.2142684
• Log P: 1.144828
• Molar Refractivity: 46.9964 cm^3
• Polarizability: 18.191992 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%