(1,3-15N2)-1H-imidazole

• ChemBase ID: 146565
• Molecular Formular: C3H4N2
• Molecular Mass: 70.0640778
• Monoisotopic Mass: 70.03151792
• SMILES: c1c[15n]c[15nH]1
• Canonical SMILES: c1[15n]cc[15nH]1
• InChI: InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/i4+1,5+1
• InChIKey: RAXXELZNTBOGNW-MQIHXRCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,3-^1^5N₂)-1H-imidazole
• IUPAC Traditional name: (1,3-^1^5N₂)-1H-imidazole
• Synonyms: Imidazole-15N2; Imidazole-15N2; 咪唑-15N2

Database IDs

• CAS Number: 74362-46-2
• MDL Number: MFCD00144471
• PubChem SID: 24872350; 162240759
• PubChem CID: 16213375

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: 7.142212 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Yellow Solid
• Melting Point: 89-91 °C(lit.)
• Boiling Point: 256 °C(lit.)
• Flash Point: 145 °C; 293 °F
• Mass Shift: M+2

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

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 70.03 by atom % calculation
• Empirical Formula (Hill Notation): C3H415N2

DETAILS

Sigma Aldrich - 489751

Packaging
100 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - I350202

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)