Cacotheline

Cacotheline is an organic compound with the chemical formula C21H21N3O7. It is a nitro derivative of brucine obtained by reaction of brucine with nitric acid.[1] It is used as an indicator in the titrimetric analysis of tin ions (Sn2+).

Cacotheline[1]
Names
IUPAC name
4-Nitro-2,3-dioxo-2,3-dihydro-9,10-secostrychnidin-10-oic acid
Systematic IUPAC name
[(4bS,7aS,8aR,13S,13aR,13bS)-1-Nitro-2,3-dioxo-2,3,5,6,7a,8,8a,11,13,13a,13b,14-dodecahydro-7,9-methanooxepino[3,4-a]pyrrolo[2,3-d]carbazol-13-yl]acetic acid
Other names
2,3-Dihydro-4-nitro-2,3-dioxo-9,10-secostrychnidin-10-oic acid
Identifiers
3D model (JSmol)
ChemSpider
ECHA InfoCard 100.008.378
UNII
  • InChI=1/C21H21N3O7/c25-12-6-11-17(18(19(12)28)24(29)30)22-20-16-10-5-14-21(11,20)2-3-23(14)8-9(10)1-4-31-13(16)7-15(26)27/h1,6,10,13-14,16,20,22H,2-5,7-8H2,(H,26,27)/t10-,13-,14-,16-,20-,21+/m0/s1
    Key: IVEMPCACOMNRGI-OFDJEBHLBG
  • [O-][N+](=O)C=1C(=O)C(=O)/C=C3\C=1N[C@H]4[C@H]2[C@@H]6/C(=C\CO[C@H]2CC(=O)O)CN5CC[C@]34[C@@H]5C6
Properties
C21H21N3O7
Molar mass 427.41 g/mol
Appearance Yellow crystals
Density 1.62 g/cm3
Hazards
Flash point 374.6 °C (706.3 °F; 647.8 K)
Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa).
Infobox references

References
  1. Merck Index, 11th Edition, 1604



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