2-ethyl-4-methyl-1H-imidazole

• ChemBase ID: 85942
• Molecular Formular: C6H10N2
• Molecular Mass: 110.157
• Monoisotopic Mass: 110.08439833
• SMILES: [nH]1c(nc(c1)C)CC
• Canonical SMILES: CCc1[nH]cc(n1)C
• InChI: InChI=1S/C6H10N2/c1-3-6-7-4-5(2)8-6/h4H,3H2,1-2H3,(H,7,8)
• InChIKey: ULKLGIFJWFIQFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-methyl-1H-imidazole
• IUPAC Traditional name: 2-ethyl-4-methyl-1H-imidazole
• Synonyms: 2-Ethyl-4-methylimidazole; 2-ETHYL-4-METHYLIMIDAZOLE; 2-Ethyl-4-methyl-1H-imidazole; 2-乙基-4-甲基咪唑

Database IDs

• CAS Number: 931-36-2
• EC Number: 213-234-5
• MDL Number: MFCD00005193
• Beilstein Number: 1711
• PubChem SID: 24894341; 162073058; 24845726
• PubChem CID: 70262

CALCULATED PROPERTIES

• Acid pKa: 15.173243
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5305563
• LogD (pH = 7.4): 0.5847014
• Log P: 0.80974656
• Molar Refractivity: 32.6719 cm^3
• Polarizability: 12.5100975 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~50 °C; 45-49°C; 47-54 °C(lit.)
• Boiling Point: 292-295 °C(lit.); 292-295°C
• Flash Point: 137 °C; 137°C(278°F); 278.6 °F
• Density: 0.973; 0.975 g/mL at 25 °C(lit.)
• Refractive Index: 1.5 00; n20/D 1.5(lit.)

Safety Information

• Storage Warning: Irritant/Harmful
• RTECS: NI6147500
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-37/38-41; 22-41
• Safety Statements: 26-36/37/39; 26-39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H335-H318; H302-H318
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (NT); 95%; 96%; 97%
• Grade: purum
• Empirical Formula (Hill Notation): C6H10N2

DETAILS

MP Biomedicals - 05220527

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E36652

Packaging
5, 100 g in glass bottle

Sigma Aldrich - 04360

Physical form
solidified melt or viscous liquid

REFERENCES

• Building block in synthesis of imidazoquinazolines as cardiovascular agents: J. Med. Chem., 34, 2671 (1991).