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74362-46-2 molecular structure
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(1,3-15N2)-1H-imidazole

ChemBase ID: 146565
Molecular Formular: C3H4N2
Molecular Mass: 70.0640778
Monoisotopic Mass: 70.03151792
SMILES and InChIs

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

Cite this record

CBID:146565 http://www.chembase.cn/molecule-146565.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1,3-15N2)-1H-imidazole
IUPAC Traditional name
(1,3-15N2)-1H-imidazole
Synonyms
Imidazole-15N2
Imidazole-15N2
咪唑-15N2
CAS Number
74362-46-2
MDL Number
MFCD00144471
PubChem SID
162240759
24872350
PubChem CID
16213375

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16213375 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.396939  H Acceptors
H Donor LogD (pH = 5.5) -0.69591075 
LogD (pH = 7.4) -0.24231982  Log P -0.14522421 
Molar Refractivity 19.0128 cm3 Polarizability 7.142212 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
89-91 °C(lit.) expand Show data source
Boiling Point
256 °C(lit.) expand Show data source
Flash Point
145 °C expand Show data source
293 °F expand Show data source
Mass Shift
M+2 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
3259 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
61-22-34 expand Show data source
Safety Statements
53-26-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H314-H360D expand Show data source
GHS Precautionary statements
P201-P280-P305 + P351 + P338-P310 expand Show data source
RID/ADR
UN 3259 8/PG 2 expand Show data source
Purity
98% (CP) expand Show data source
Isotopic Purity
98 atom % 15N expand Show data source
Certificate of Analysis
Download expand Show data source
Mol. Weight
mol wt 70.03 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
C3H415N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 489751 external link
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 external link
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

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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)
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PATENTS

PATENTS

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INTERNET

INTERNET

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