1-(2-aminoethyl)imidazolidin-2-one

• ChemBase ID: 15008
• Molecular Formular: C5H11N3O
• Molecular Mass: 129.16034
• Monoisotopic Mass: 129.09021199
• SMILES: C1(=O)N(CCN1)CCN
• Canonical SMILES: NCCN1CCNC1=O
• InChI: InChI=1S/C5H11N3O/c6-1-3-8-4-2-7-5(8)9/h1-4,6H2,(H,7,9)
• InChIKey: PODSUMUEKRUDEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)imidazolidin-2-one
• IUPAC Traditional name: 1-(2-aminoethyl)imidazolidin-2-one
• Synonyms: 1-(2-Aminoethyl)-2-imidazolidone; 1-(2-Aminoethyl)-2-oxoimidazolidine; 2-(2-Oxoimidazolidin-1-yl)ethylamine; 1-(2-Aminoethyl)imidazolidin-2-one

Database IDs

• CAS Number: 6281-42-1; 4432-64-8
• MDL Number: MFCD00086348
• PubChem SID: 160978315
• PubChem CID: 80480

CALCULATED PROPERTIES

• Acid pKa: 14.3026285
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.6012907
• LogD (pH = 7.4): -3.4005115
• Log P: -1.6613144
• Molar Refractivity: 33.8135 cm^3
• Polarizability: 13.11384 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 138-140°C/0.11mm; 138-140°C/0.15mm

Safety Information

• Storage Warning: Corrosive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%; Tech