3-(2-aminoethyl)imidazolidine-2,4-dione hydrochloride

• ChemBase ID: 274288
• Molecular Formular: C5H10ClN3O2
• Molecular Mass: 179.6048
• Monoisotopic Mass: 179.04615426
• SMILES: N1(C(=O)NCC1=O)CCN.Cl
• Canonical SMILES: NCCN1C(=O)CNC1=O.Cl
• InChI: InChI=1S/C5H9N3O2.ClH/c6-1-2-8-4(9)3-7-5(8)10;/h1-3,6H2,(H,7,10);1H
• InChIKey: LJASQKBFGSEPOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)imidazolidine-2,4-dione hydrochloride
• IUPAC Traditional name: 3-(2-aminoethyl)imidazolidine-2,4-dione hydrochloride
• Synonyms: 3-(2-aminoethyl)imidazolidine-2,4-dione hydrochloride

Database IDs

• MDL Number: MFCD18838776
• PubChem SID: 164330198
• PubChem CID: 17794949

CALCULATED PROPERTIES

• Acid pKa: 12.295797
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.9604745
• LogD (pH = 7.4): -3.7483034
• Log P: -2.023528
• Molar Refractivity: 33.8926 cm^3
• Polarizability: 13.257297 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): -1.515

Product Information

• Purity: 95%