1-(pyrazine-2-carbonyl)azetidine-3-carboxylic acid

• ChemBase ID: 117164
• Molecular Formular: C9H9N3O3
• Molecular Mass: 207.18606
• Monoisotopic Mass: 207.06439116
• SMILES: N1(C(=O)c2nccnc2)CC(C1)C(=O)O
• Canonical SMILES: O=C(c1nccnc1)N1CC(C1)C(=O)O
• InChI: InChI=1S/C9H9N3O3/c13-8(7-3-10-1-2-11-7)12-4-6(5-12)9(14)15/h1-3,6H,4-5H2,(H,14,15)
• InChIKey: ZHNJLVWXIHKSLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrazine-2-carbonyl)azetidine-3-carboxylic acid
• IUPAC Traditional name: 1-(pyrazine-2-carbonyl)azetidine-3-carboxylic acid
• Synonyms: 1-(pyrazin-2-ylcarbonyl)azetidine-3-carboxylic acid

Database IDs

• PubChem SID: 162107161
• PubChem CID: 71300286

CALCULATED PROPERTIES

• Acid pKa: 3.1877391
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.5714138
• LogD (pH = 7.4): -4.730069
• Log P: -1.2824681
• Molar Refractivity: 49.1159 cm^3
• Polarizability: 18.683056 Å^3
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.80847

Product Information

• Purity: 95+%