hexahydro-1H-pyrrolo[1,2-c]imidazolidine-1,3-dione

• ChemBase ID: 44517
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: N1C(=O)N2C(C1=O)CCC2
• Canonical SMILES: O=C1NC(=O)C2N1CCC2
• InChI: InChI=1S/C6H8N2O2/c9-5-4-2-1-3-8(4)6(10)7-5/h4H,1-3H2,(H,7,9,10)
• InChIKey: CLHGAFMJSNFVRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexahydro-1H-pyrrolo[1,2-c]imidazolidine-1,3-dione
• IUPAC Traditional name: tetrahydro-2H-pyrrolo[1,2-c]imidazolidine-1,3-dione
• Synonyms: Tetrahydro-1H-pyrrolo[1,2-c]imidazole-1,3(2H)-dione

Database IDs

• CAS Number: 5768-79-6
• MDL Number: MFCD01851016
• PubChem SID: 162049280
• PubChem CID: 241936

CALCULATED PROPERTIES

• Acid pKa: 10.1940365
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.60879934
• LogD (pH = 7.4): -0.60947996
• Log P: -0.60879064
• Molar Refractivity: 33.2291 cm^3
• Polarizability: 12.846111 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C; 160 - 162 °C; 160-162°C
• Hydrophobicity(logP): -0.651

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%