octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione

• ChemBase ID: 274301
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: N12C(=O)CNC(=O)C1CCCC2
• Canonical SMILES: O=C1CNC(=O)C2N1CCCC2
• InChI: InChI=1S/C8H12N2O2/c11-7-5-9-8(12)6-3-1-2-4-10(6)7/h6H,1-5H2,(H,9,12)
• InChIKey: YXBLPNSWHUPKPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: hexahydro-2H-pyrido[1,2-a]piperazine-1,4-dione
• Synonyms: octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione

Database IDs

• MDL Number: MFCD10574833
• PubChem SID: 164330211
• PubChem CID: 10535107

CALCULATED PROPERTIES

• Acid pKa: 11.465015
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9245684
• LogD (pH = 7.4): -0.92460114
• Log P: -0.924568
• Molar Refractivity: 42.391 cm^3
• Polarizability: 16.48656 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): -0.263

Product Information

• Purity: 95%