2-ethyl-octahydroimidazolidino[1,5-a]piperazine-1,3-dione hydrochloride

• ChemBase ID: 235642
• Molecular Formular: C8H14ClN3O2
• Molecular Mass: 219.66866
• Monoisotopic Mass: 219.07745438
• SMILES: N1(C(=O)N2C(C1=O)CNCC2)CC.Cl
• Canonical SMILES: CCN1C(=O)C2N(C1=O)CCNC2.Cl
• InChI: InChI=1S/C8H13N3O2.ClH/c1-2-10-7(12)6-5-9-3-4-11(6)8(10)13;/h6,9H,2-5H2,1H3;1H
• InChIKey: BGOMZIYEPFMCES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-octahydroimidazolidino[1,5-a]piperazine-1,3-dione hydrochloride
• IUPAC Traditional name: 2-ethyl-tetrahydro-5H-imidazolidino[1,5-a]piperazine-1,3-dione hydrochloride
• Synonyms: 2-ethyl-octahydroimidazolidino[1,5-a]piperazine-1,3-dione hydrochloride

Database IDs

• MDL Number: MFCD22196424
• PubChem SID: 164291552
• PubChem CID: 71755552

CALCULATED PROPERTIES

• Acid pKa: 14.563286
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7514455
• LogD (pH = 7.4): -2.0682814
• Log P: -0.97003245
• Molar Refractivity: 46.0888 cm^3
• Polarizability: 18.015432 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): -0.465

Product Information

• Purity: 95%