octahydro-1H-pyrazino[1,2-a]piperazine-3,4-dione hydrochloride

• ChemBase ID: 235157
• Molecular Formular: C7H12ClN3O2
• Molecular Mass: 205.64208
• Monoisotopic Mass: 205.06180432
• SMILES: C1(=O)N2C(CNC1=O)CNCC2.Cl
• Canonical SMILES: O=C1NCC2N(C1=O)CCNC2.Cl
• InChI: InChI=1S/C7H11N3O2.ClH/c11-6-7(12)10-2-1-8-3-5(10)4-9-6;/h5,8H,1-4H2,(H,9,11);1H
• InChIKey: OUFPCECVAIGRQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydro-1H-pyrazino[1,2-a]piperazine-3,4-dione hydrochloride
• IUPAC Traditional name: hexahydro-1H-pyrazino[1,2-a]piperazine-3,4-dione hydrochloride
• Synonyms: octahydro-1H-pyrazino[1,2-a]piperazine-3,4-dione hydrochloride

Database IDs

• MDL Number: MFCD22056374
• PubChem SID: 164291067
• PubChem CID: 71755449

CALCULATED PROPERTIES

• Acid pKa: 11.488201
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.9986522
• LogD (pH = 7.4): -2.3154128
• Log P: -1.8542948
• Molar Refractivity: 41.2297 cm^3
• Polarizability: 16.191713 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 311 - 313°C
• Hydrophobicity(logP): -1.046

Product Information

• Purity: 95%