Name: Toxoflavin
SKU: 84-82-2

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Basic Information

Molecular Structure:
CAS No.:	84-82-2
Name:	Toxoflavin
Article Data:	12

Formula:	C₇H₇N₅O₂
Molecular Weight:	193.165
Synonyms:	Pyrimido[5,4-e]-as-triazine-5,7(1H,6H)-dione,1,6-dimethyl- (7CI,8CI);1,5,6,7-Tetrahydro-1,6-dimethylpyrimidino[5,4-e]triazine-5,7-dione;NSC 67078;PKF 118-310;SID 4251194;Toxoflavine;Xanthothricin;Xanthotricin;
Density:	1.65 g/cm³
Melting Point:	165 °C
Boiling Point:	276.7 °C at 760 mmHg
Flash Point:	121.1 °C
Hazard Symbols:	T
Risk Codes:	28
Safety:	45-46
PSA:	82.67000
LogP:	-1.57780

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Specification

The CAS registry number of Toxoflavin is 84-82-2. In addition, the molecular formula is C₇H₇N₅O₂ and the molecular weight is 193.16. The IUPAC name is 1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione. What's more, it is a toxin produced by a variety of bacteria including Burkholderia gladioli. And it acts as a pH indicator which can change between yellow and colorless at pH 10.5. Besides, it should be stored in sealed container, and put in a cool and dry place.

Physical properties about this chemical are: (1)ACD/LogP: -3.45; (2)ACD/LogD (pH 5.5): -3.45; (3)ACD/LogD (pH 7.4): -3.45; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 7; (9)Polar Surface Area: 77.7 Å²; (10)Index of Refraction: 1.76; (11)Molar Refractivity: 48.11 cm³; (12)Molar Volume: 116.8 cm³; (13)Polarizability: 19.07 ×10^-24cm³; (14)Surface Tension: 70.8 dyne/cm; (15)Density: 1.65 g/cm³; (16)Flash Point: 121.1 °C; (17)Enthalpy of Vaporization: 51.52 kJ/mol; (18)Boiling Point: 276.7 °C at 760 mmHg; (19)Vapour Pressure: 0.00473 mmHg at 25°C.

Uses of Toxoflavin: it can be used to get 6-methyl-8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione. This reaction will need solvent dimethylformamide. The reaction time is 4.5 hours by heating. The yield is about 38%.

Toxoflavin can be used to get 6-methyl-8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2\N=C1C(=N/C=N\N1C)\C(=O)N2C
(2)InChI: InChI=1/C7H7N5O2/c1-11-6(13)4-5(10-7(11)14)12(2)9-3-8-4/h3H,1-2H3
(3)InChIKey: SLGRAIAQIAUZAQ-UHFFFAOYAO

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	1700ug/kg (1.7mg/kg)	SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" KIDNEY, URETER, AND BLADDER: HEMATURIA	Antibiotics and Chemotherapy Vol. 4, Pg. 259, 1954.
mouse	LD50	oral	8400ug/kg (8.4mg/kg)	KIDNEY, URETER, AND BLADDER: HEMATURIA GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE	Antibiotics and Chemotherapy Vol. 4, Pg. 259, 1954.
mouse	LDLo	intraperitoneal	3mg/kg (3mg/kg)		Journal of Organic Chemistry. Vol. 31, Pg. 900, 1966.