[2-(piperazin-1-yl)acetyl]urea dihydrochloride

• ChemBase ID: 253126
• Molecular Formular: C7H16Cl2N4O2
• Molecular Mass: 259.13354
• Monoisotopic Mass: 258.06503113
• SMILES: N(C(=O)N)C(=O)CN1CCNCC1.Cl.Cl
• Canonical SMILES: O=C(NC(=O)N)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C7H14N4O2.2ClH/c8-7(13)10-6(12)5-11-3-1-9-2-4-11;;/h9H,1-5H2,(H3,8,10,12,13);2*1H
• InChIKey: LYTJHZKOBULOOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(piperazin-1-yl)acetyl]urea dihydrochloride
• IUPAC Traditional name: 2-(piperazin-1-yl)acetylurea dihydrochloride
• Synonyms: N-(aminocarbonyl)-2-piperazin-1-ylacetamide dihydrochloride

Database IDs

• MDL Number: MFCD09054654
• PubChem SID: 164309036
• PubChem CID: 17559625

CALCULATED PROPERTIES

• Acid pKa: 11.641953
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.043842
• LogD (pH = 7.4): -3.5423157
• Log P: -2.0196555
• Molar Refractivity: 46.8929 cm^3
• Polarizability: 18.428131 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242°C
• Hydrophobicity(logP): -1.18

Product Information

• Purity: 95%
• Salt Data: 2HCl