1-[3-(dimethylamino)propyl]imidazolidine-2,4,5-trione hydrochloride

• ChemBase ID: 239401
• Molecular Formular: C8H14ClN3O3
• Molecular Mass: 235.66806
• Monoisotopic Mass: 235.072369
• SMILES: N1(C(=O)NC(=O)C1=O)CCCN(C)C.Cl
• Canonical SMILES: CN(CCCN1C(=O)NC(=O)C1=O)C.Cl
• InChI: InChI=1S/C8H13N3O3.ClH/c1-10(2)4-3-5-11-7(13)6(12)9-8(11)14;/h3-5H2,1-2H3,(H,9,12,14);1H
• InChIKey: GLTQRVJBQJYEQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(dimethylamino)propyl]imidazolidine-2,4,5-trione hydrochloride
• IUPAC Traditional name: 1-[3-(dimethylamino)propyl]imidazolidine-2,4,5-trione hydrochloride
• Synonyms: 1-[3-(dimethylamino)propyl]imidazolidine-2,4,5-trione hydrochloride

Database IDs

• MDL Number: MFCD22378738
• PubChem SID: 164295311
• PubChem CID: 71756406

CALCULATED PROPERTIES

• Acid pKa: 7.3131194
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.1726108
• LogD (pH = 7.4): -2.9805613
• Log P: -2.8099775
• Molar Refractivity: 49.2068 cm^3
• Polarizability: 18.86509 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.148

Product Information

• Purity: 95%