1-ethyl-3-methyl-1H-imidazol-3-ium 2-aminoacetate

• ChemBase ID: 136284
• Molecular Formular: C8H15N3O2
• Molecular Mass: 185.2236
• Monoisotopic Mass: 185.11642674
• SMILES: CCn1cc[n+](c1)C.C(C(=O)[O-])N
• Canonical SMILES: CCn1cc[n+](c1)C.NCC(=O)[O-]
• InChI: InChI=1S/C6H11N2.C2H5NO2/c1-3-8-5-4-7(2)6-8;3-1-2(4)5/h4-6H,3H2,1-2H3;1,3H2,(H,4,5)/q+1;/p-1
• InChIKey: DVTRRYWFKKZCIE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-methyl-1H-imidazol-3-ium 2-aminoacetate
• IUPAC Traditional name: 1-ethyl-3-methylimidazolium glycinate
• Synonyms: 1-Ethyl-3-methylimidazolium aminoacetate

Database IDs

• CAS Number: 766537-74-0
• MDL Number: MFCD18632569
• Beilstein Number: 9953832
• PubChem SID: 162230554
• PubChem CID: 55212081

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -3.1130686
• LogD (pH = 7.4): -3.1130686
• Log P: -3.1130686
• Molar Refractivity: 33.6013 cm^3
• Polarizability: 12.75589 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: ≥96% (HPLC and enzymatic)
• Impurities: ≤0.05% halogenides /chloride, bromide, iodide); ≤10% water
• Empirical Formula (Hill Notation): C8H15N3O2

DETAILS

Sigma Aldrich - 727911

Packaging
1, 5 g in glass bottle