4-(piperazine-1-carbonyl)-2,3-dihydro-1H-imidazol-2-one

• ChemBase ID: 271759
• Molecular Formular: C8H12N4O2
• Molecular Mass: 196.20648
• Monoisotopic Mass: 196.09602564
• SMILES: c1(C(=O)N2CCNCC2)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]1)N1CCNCC1
• InChI: InChI=1S/C8H12N4O2/c13-7(6-5-10-8(14)11-6)12-3-1-9-2-4-12/h5,9H,1-4H2,(H2,10,11,14)
• InChIKey: GYQUWAASFPLFRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperazine-1-carbonyl)-2,3-dihydro-1H-imidazol-2-one
• IUPAC Traditional name: 4-(piperazine-1-carbonyl)-1,3-dihydroimidazol-2-one
• Synonyms: 4-[(piperazin-1-yl)carbonyl]-2,3-dihydro-1H-imidazol-2-one

Database IDs

• MDL Number: MFCD11172550
• PubChem SID: 164327669
• PubChem CID: 28788613

CALCULATED PROPERTIES

• Acid pKa: 9.145556
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.9087243
• LogD (pH = 7.4): -2.2025096
• Log P: -1.8849629
• Molar Refractivity: 50.0209 cm^3
• Polarizability: 18.926365 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): -1.005

Product Information

• Purity: 95%