2-methoxy-4,5-dihydro(4,4,5,5-2H4)-1H-imidazole

• ChemBase ID: 167635
• Molecular Formular: C4H8N2O
• Molecular Mass: 100.11912
• Monoisotopic Mass: 100.06366289
• SMILES: N1=C(NCC1)OC
• Canonical SMILES: COC1=NCCN1
• InChI: InChI=1S/C4H8N2O/c1-7-4-5-2-3-6-4/h2-3H2,1H3,(H,5,6)
• InChIKey: ZJULPBMTEMGRNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4,5-dihydro(4,4,5,5-^2H₄)-1H-imidazole
• IUPAC Traditional name: 2-methoxy(4,4,5,5-^2H₄)-1H-imidazole
• Synonyms: 4,5-Dihydro-2-methoxy-1H-imidazole-4,5-d4 (Solution in Dichloromethane - Approx. 7%-contains approx. 0.3% ethyleneurea)

Database IDs

• CAS Number: 402788-68-5
• PubChem SID: 162261768
• PubChem CID: 45039028

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.830784
• LogD (pH = 7.4): -0.34157223
• Log P: -0.044475157
• Molar Refractivity: 26.2399 cm^3
• Polarizability: 9.957099 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol; Water
• Apperance: Colourless Liquid

DETAILS

Toronto Research Chemicals - D449157

A multifunctional label for use in proteomics studies that is both lysine-specific and increases the overall sequence coverage obtained in peptide mapping experiments by increasing the ionization efficiences of lysine-terminated tryptic fragments.

REFERENCES

• Peeters, E.C., et al.: Rapid Commun. Mass Spectrum., 15, 2387 (2001)