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MedKoo Cat#: 412212 | Name: Cacotheline

Description:

WARNING: This product is for research use only, not for human or veterinary use.

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. It is used as an indicator in the titrimetric analysis of tin ions.

Chemical Structure

Cacotheline
Cacotheline
CAS#561-20-6

Theoretical Analysis

MedKoo Cat#: 412212

Name: Cacotheline

CAS#: 561-20-6

Chemical Formula: C21H21N3O7

Exact Mass: 427.1380

Molecular Weight: 427.41

Elemental Analysis: C, 59.01; H, 4.95; N, 9.83; O, 26.20

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Synonym
Cacotheline; NSC5069; NSC-5069; NSC 5069
IUPAC/Chemical Name
2-((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
InChi Key
IVEMPCACOMNRGI-OFDJEBHLSA-N
InChi Code
InChI=1S/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
SMILES Code
OC(C[C@@H]1OCC=C2CN3CC[C@@]45[C@@H]3C[C@@H]2[C@@H]1[C@@H]4NC6=C([N+]([O-])=O)C(C(C=C56)=O)=O)=O
Appearance
Solid powder
Purity
>98% (or refer to the Certificate of Analysis)
Shipping Condition
Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.
Storage Condition
Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).
Solubility
Soluble in DMSO
Shelf Life
>3 years if stored properly
Drug Formulation
This drug may be formulated in DMSO
Stock Solution Storage
0 - 4 C for short term (days to weeks), or -20 C for long term (months).
HS Tariff Code
2934.99.9001
More Info

Preparing Stock Solutions

The following data is based on the product molecular weight 427.41 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL
1: Li M, Hu N, Lin S. Indirect measurement of brucine by adsorptive stripping voltammetry at mercury electrode. Talanta. 1995 Oct;42(10):1389-94. doi: 10.1016/0039-9140(95)01563-q. PMID: 18966368. 2: Murty NK, Rao VJ, Rao NV. Detection and determination of phenylhydrazine. Talanta. 1984 Jun;31(6):466. doi: 10.1016/0039-9140(84)80120-4. PMID: 18963630. 3: Murty NK, Dakshina Murty PM. Quantitative study of the reaction between quinones and iron(II) in phosphoric acid medium. Talanta. 1982 Mar;29(3):234-6. doi: 10.1016/0039-9140(82)80101-x. PMID: 18963119. 4: Murty NK, Satyanarayana V, Rao YF. Reductimetric determination of peroxydisulphate, hydrogen peroxide, sodium perborate, nitrate and nitrite in concentrated phosphoric acid medium with iron(II). Talanta. 1977 Dec;24(12):757-9. doi: 10.1016/0039-9140(77)80209-9. PMID: 18962193. 5: Chawla KL, Tandon JP. Vanadium compounds in reductimetric titrations-II Standardisation of vanadium(II) sulphate with common oxidising agents and determination of binary mixtures. Talanta. 1966 Apr;13(4):545-50. doi: 10.1016/0039-9140(66)80263-1. PMID: 18959914. 6: MEDVEDEVA IV. Kakotelinovyi metod opredeleniia oloba v pishchevykh produktakh [Cacotheline method of determination of tin in food products]. Vopr Pitan. 1958 Sep-Oct;17(5):69-73. Russian. PMID: 13604093.