1,8-dioxo-1H,2H,3H,4H,8H-pyrido[1,2-a]piperazine-6-carboxylic acid

• ChemBase ID: 30943
• Molecular Formular: C9H8N2O4
• Molecular Mass: 208.17082
• Monoisotopic Mass: 208.04840675
• SMILES: n12c(cc(=O)cc1C(=O)O)C(=O)NCC2
• Canonical SMILES: O=c1cc(C(=O)O)n2c(c1)C(=O)NCC2
• InChI: InChI=1S/C9H8N2O4/c12-5-3-6-8(13)10-1-2-11(6)7(4-5)9(14)15/h3-4H,1-2H2,(H,10,13)(H,14,15)
• InChIKey: CUUJKDQRVIPZGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8-dioxo-1H,2H,3H,4H,8H-pyrido[1,2-a]piperazine-6-carboxylic acid
• IUPAC Traditional name: 1,8-dioxo-2H,3H,4H-pyrido[1,2-a]piperazine-6-carboxylic acid
• Synonyms: 1,8-Dioxo-1,3,4,8-tetrahydro-2H-pyrido[1,2-a]-pyrazine-6-carboxylic acid; 1,8-dioxo-1,3,4,8-tetrahydro-2H-pyrido[1,2-a]pyrazine-6-carboxylic acid; 1,8-dioxo-1H,2H,3H,4H,8H-pyrido[1,2-a]piperazine-6-carboxylic acid

Database IDs

• CAS Number: 5368-42-3
• MDL Number: MFCD01104311
• PubChem SID: 160994250
• PubChem CID: 2063728

CALCULATED PROPERTIES

• Acid pKa: 3.0413525
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.269692
• LogD (pH = 7.4): -4.3125215
• Log P: -0.8427389
• Molar Refractivity: 52.2716 cm^3
• Polarizability: 18.474354 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.392

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%