5-(propan-2-yl)pyrazine-2-carboxylic acid

• ChemBase ID: 801775
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1c(ncc(n1)C(C)C)C(=O)O
• Canonical SMILES: CC(c1ncc(nc1)C(=O)O)C
• InChI: InChI=1S/C8H10N2O2/c1-5(2)6-3-10-7(4-9-6)8(11)12/h3-5H,1-2H3,(H,11,12)
• InChIKey: HXTUBHBSQCYMBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)pyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-isopropylpyrazine-2-carboxylic acid
• Synonyms: 5-ISOPROPYLPYRAZINE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.5516007
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.98702633
• LogD (pH = 7.4): -2.4035087
• Log P: 0.95622647
• Molar Refractivity: 42.4213 cm^3
• Polarizability: 16.362452 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%