5-cyclopropylpyrazine-2-carboxylic acid

• ChemBase ID: 801780
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: c1c(ncc(n1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1ncc(nc1)C1CC1
• InChI: InChI=1S/C8H8N2O2/c11-8(12)7-4-9-6(3-10-7)5-1-2-5/h3-5H,1-2H2,(H,11,12)
• InChIKey: ZTVADTYTPQWTHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropylpyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-cyclopropylpyrazine-2-carboxylic acid
• Synonyms: 5-CYCLOPROPYLPYRAZINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 1211537-40-4

CALCULATED PROPERTIES

• Acid pKa: 3.54702
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4551034
• LogD (pH = 7.4): -2.868691
• Log P: 0.49250057
• Molar Refractivity: 40.6191 cm^3
• Polarizability: 15.652716 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%