(2H4)-1H-imidazole

• ChemBase ID: 137000
• Molecular Formular: C3H4N2
• Molecular Mass: 68.07726
• Monoisotopic Mass: 68.03744814
• SMILES: c1c[nH]cn1
• Canonical SMILES: c1ncc[nH]1
• InChI: InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)
• InChIKey: RAXXELZNTBOGNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₄)-1H-imidazole
• IUPAC Traditional name: (^2H₄)imidazole
• Synonyms: Imidazole-d4; 1H-Imidazole-1,2,4,5-d4; Imidazole-d4; 咪唑-d4

Database IDs

• CAS Number: 6923-01-9
• MDL Number: MFCD00082554
• PubChem SID: 24862602; 24867362; 162231266
• PubChem CID: 11701027

CALCULATED PROPERTIES

• Acid pKa: 13.396939
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.69591075
• LogD (pH = 7.4): -0.24231982
• Log P: -0.14522421
• Molar Refractivity: 19.0128 cm^3
• Polarizability: 7.1637588 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-91 °C(lit.)
• Boiling Point: 256 °C(lit.)
• Flash Point: 145 °C; 293 °F
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 3259
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 61-22-34
• Safety Statements: 53-26-36/37/39-45
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H360D
• GHS Precautionary statements: P201-P280-P305 + P351 + P338-P310
• RID/ADR: UN 3259 8/PG 2

Product Information

• Isotopic Purity: 95 atom % D; 98 atom % D
• Mol. Weight: mol wt 71.90 by atom % calculation; mol wt 72.02 by atom % calculation
• Empirical Formula (Hill Notation): C3D4N2

DETAILS

Sigma Aldrich - 437298

Packaging
1 g in glass bottle

Toronto Research Chemicals - I350203

A labelled imidazole, a versatile heterocycle used in the preparation of various biologically active compounds such as the amino acid histidine and is present in many antifungal medication. It is also used extensively as a corrosion inhibitor on transitio

REFERENCES

• Arispe, N. et al.: Biophys. J., 95, 4879 (2008)
• Troesken, E.R. et al.: Endo. Res., 30, 387 (2008)
• Otmacic Curkovic, H. et al.: Corr. Sci., 51, 2342 (2008)