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

• ChemBase ID: 271941
• Molecular Formular: C6H12ClN3O2
• Molecular Mass: 193.63138
• Monoisotopic Mass: 193.06180432
• SMILES: N1(C(=O)NCC1=O)CCCN.Cl
• Canonical SMILES: NCCCN1C(=O)CNC1=O.Cl
• InChI: InChI=1S/C6H11N3O2.ClH/c7-2-1-3-9-5(10)4-8-6(9)11;/h1-4,7H2,(H,8,11);1H
• InChIKey: BCEFFVHFRCXIEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18089460
• PubChem SID: 164327851
• PubChem CID: 50988730

CALCULATED PROPERTIES

• Acid pKa: 12.435769
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.9720583
• LogD (pH = 7.4): -4.247348
• Log P: -1.9635684
• Molar Refractivity: 38.758 cm^3
• Polarizability: 15.075755 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): -1.302

Product Information

• Purity: 95%