imidazolidin-2-one

• ChemBase ID: 69632
• Molecular Formular: C3H6N2O
• Molecular Mass: 86.09254
• Monoisotopic Mass: 86.04801282
• SMILES: C1(=O)NCCN1
• Canonical SMILES: O=C1NCCN1
• InChI: InChI=1S/C3H6N2O/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)
• InChIKey: YAMHXTCMCPHKLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: imidazolidin-2-one
• IUPAC Traditional name: 2-imidazolidinone; imidazolidinone
• Synonyms: 2-Oxoimidazolidine; N,N′-Ethyleneurea; 2-Imidazolidone; 2-imidazolidinone; 2-Imidazolidone; ETHYLENEUREA; 环乙烯脲; 2-咪唑烷酮

Database IDs

• CAS Number: 120-93-4
• EC Number: 204-436-4
• MDL Number: MFCD00005257
• Beilstein Number: 106252
• PubChem SID: 24869298; 162035358; 24845608; 24896082
• PubChem CID: 8453

CALCULATED PROPERTIES

• Acid pKa: 13.803467
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.0880067
• LogD (pH = 7.4): -1.0880069
• Log P: -1.0880066
• Molar Refractivity: 20.967 cm^3
• Polarizability: 7.9406204 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-132 °C; 129-132 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• RTECS: NJ0570000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... EPHX2(2053)mouse ... Ephx2(13850)

Product Information

• Purity: ≥98.0% (TLC); 95+%; 96%; 97%
• Grade: PESTANAL®, analytical standard; purum
• Empirical Formula (Hill Notation): C3H6N2O

DETAILS

MP Biomedicals - 05205898

MP Biomedicals Rare Chemical collection

Sigma Aldrich - I601

Packaging
1 kg in poly bottle
25, 500 g in poly bottle
Application
Reactant for synthesis of:
• Chiral microporous materials from achiral precursors1
• Aryl and heteroaryl N-acylureas via microwave-assisted palladium-catalyzed carbonylation2
• A highly water-soluble peptide based human neutrophil elastase inhibitor3
• Heterocycles by cyanoacetylation for antimicrobial use4Reactant for:
• Pd-catalyzed C-N bond formation with heteroaromatic tosylates5
• Oxidative amidation of activated alkenes6

Sigma Aldrich - 31534

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH