5-oxo-1-(pyrazin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 235158
• Molecular Formular: C9H9N3O3
• Molecular Mass: 207.18606
• Monoisotopic Mass: 207.06439116
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1nccnc1
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)c1cnccn1
• InChI: InChI=1S/C9H9N3O3/c13-8-3-6(9(14)15)5-12(8)7-4-10-1-2-11-7/h1-2,4,6H,3,5H2,(H,14,15)
• InChIKey: OIUFODDGIUYXJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-(pyrazin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-(pyrazin-2-yl)pyrrolidine-3-carboxylic acid
• Synonyms: 5-oxo-1-(pyrazin-2-yl)pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08235226
• PubChem SID: 164291068
• PubChem CID: 43616039

CALCULATED PROPERTIES

• Acid pKa: 3.256221
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.3850205
• LogD (pH = 7.4): -4.595323
• Log P: -1.1602101
• Molar Refractivity: 49.0178 cm^3
• Polarizability: 18.86777 Å^3
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.733

Product Information

• Purity: 95%