1-ethyl-3-methyl-1H-imidazol-3-ium (2S)-2-aminopropanoate

• ChemBase ID: 136283
• Molecular Formular: C9H17N3O2
• Molecular Mass: 199.25018
• Monoisotopic Mass: 199.1320768
• SMILES: CCn1cc[n+](c1)C.C[C@@H](C(=O)[O-])N
• Canonical SMILES: [O-]C(=O)[C@@H](N)C.CCn1cc[n+](c1)C
• InChI: InChI=1S/C6H11N2.C3H7NO2/c1-3-8-5-4-7(2)6-8;1-2(4)3(5)6/h4-6H,3H2,1-2H3;2H,4H2,1H3,(H,5,6)/q+1;/p-1/t;2-/m.0/s1
• InChIKey: NJYVKYFXBDKITN-WNQIDUERSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-methyl-1H-imidazol-3-ium (2S)-2-aminopropanoate
• IUPAC Traditional name: 1-ethyl-3-methylimidazolium; L-α-amino acid anion
• Synonyms: 1-Ethyl-3-methylimidazolium (S)-2-aminopropionate

Database IDs

• CAS Number: 766537-81-9
• MDL Number: MFCD18632568
• Beilstein Number: 9956028
• PubChem SID: 162230553
• PubChem CID: 55270442

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)
• Impurities: ≤0.05% halogenides (chloride, bromide, iodide); ≤10% water
• Empirical Formula (Hill Notation): C9H17N3O2

DETAILS

Sigma Aldrich - 727903

Packaging
5, 25 g in glass bottle