2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyl-3H-1,2$l^{5},3,4-tetrazol-2-ylium chloride

• ChemBase ID: 106940
• Molecular Formular: C19H13ClIN5O2
• Molecular Mass: 505.69629
• Monoisotopic Mass: 504.98025036
• SMILES: [Cl-].[O-][N+](=O)c1ccc(cc1)n1nc(n[n+]1c1ccc(I)cc1)c1ccccc1
• Canonical SMILES: Ic1ccc(cc1)[n+]1nc(nn1c1ccc(cc1)[N+](=O)[O-])c1ccccc1.[Cl-]
• InChI: InChI=1S/C19H13IN5O2.ClH/c20-15-6-8-16(9-7-15)23-21-19(14-4-2-1-3-5-14)22-24(23)17-10-12-18(13-11-17)25(26)27;/h1-13H;1H/q+1;/p-1
• InChIKey: JORABGDXCIBAFL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyl-3H-1,2$l^{5},3,4-tetrazol-2-ylium chloride; 2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyl-3H-1,2λ^5,3,4-tetrazol-2-ylium chloride
• IUPAC Traditional name: 2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyl-1,2$l^{5},3,4-tetrazol-2-ylium chloride; 2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyl-1,2λ^5,3,4-tetrazol-2-ylium chloride
• Synonyms: INT; INT; Iodonitrotetrazolium chloride; Iodonitrotetrazolium violet; 碘硝基氯化四氮唑蓝

Database IDs

• CAS Number: 146-68-9
• EC Number: 205-676-2
• MDL Number: MFCD00149999
• Beilstein Number: 4093224
• PubChem SID: 162093471
• PubChem CID: 64957

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6344259
• LogD (pH = 7.4): 3.6344259
• Log P: 3.6344259
• Molar Refractivity: 143.986 cm^3
• Polarizability: 43.271503 Å^3
• Polar Surface Area: 77.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ca 231°C dec.

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05201974

MP Biomedicals Rare Chemical collection

REFERENCES

• Reagent for dehydrogenase determination: Clin. Chem., 19, 766 (1973); J. Histochem. Cytochem., 28, 408 (1980).