octahydropiperazino[2,1-c]morpholine-6,9-dione

• ChemBase ID: 248067
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: N12C(C(=O)NCC1=O)COCC2
• Canonical SMILES: O=C1CNC(=O)C2N1CCOC2
• InChI: InChI=1S/C7H10N2O3/c10-6-3-8-7(11)5-4-12-2-1-9(5)6/h5H,1-4H2,(H,8,11)
• InChIKey: LVNJFKKREAKLHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydropiperazino[2,1-c]morpholine-6,9-dione
• IUPAC Traditional name: hexahydropiperazino[2,1-c]morpholine-6,9-dione
• Synonyms: octahydropiperazino[2,1-c]morpholine-6,9-dione

Database IDs

• PubChem SID: 164303977
• PubChem CID: 68720737

CALCULATED PROPERTIES

• Acid pKa: 11.126746
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9934355
• LogD (pH = 7.4): -1.9935068
• Log P: -1.9934345
• Molar Refractivity: 39.3235 cm^3
• Polarizability: 15.422328 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): -1.227

Product Information

• Purity: 95%