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CAS No.: | 487-21-8 |
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Name: | Lumazine |
Article Data: | 23 |
Molecular Structure: | |
Formula: | C6H4N4O2 |
Molecular Weight: | 164.123 |
Synonyms: | 2,4(3H,8H)-Pteridinedione;2,4-Dihydroxypteridine;2,4-Pteridinediol;NSC 225113;NSC 41801;Pteridine-2,4-dione; |
EINECS: | 207-652-7 |
Density: | 1.523 g/cm3 |
Melting Point: | 300 °C |
Boiling Point: | 551.1oC at 760 mmHg |
Flash Point: | 287.1oC |
Solubility: | 0.125 g/100 mL (25 ºC) |
Appearance: | LIGHT YELLOW TO OCHRE POWDER |
Safety: | 22-24/25 |
PSA: | 91.50000 |
LogP: | -0.99360 |
The Lumazine, with CAS registry number 487-21-8, belongs to the following product category of Heterocycles. It has the systematic name of Pteridine-2,4(1H,3H)-dione. Its other registry number is 27899-40-7. When ues this chemical, please do not breathe dust and avoid contact with skin and eyes. This chemical is light yellow to ochre powder. The product should be sealed and stored in cool and dry place.
Physical properties about this chemical are: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 17.098; (5)ACD/KOC (pH 7.4): 15.467; (6)#H bond acceptors: 6; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 0; (9)Polar Surface Area: 83.98 Å2; (10)Index of Refraction: 1.602; (11)Molar Refractivity: 36.955 cm3; (12)Molar Volume: 107.771 cm3; (13)Surface Tension: 68.816 dyne/cm.
You can still convert the following datas into molecular structure:
(1)SMILES: c1cnc2c(n1)c(=O)[nH]c(=O)[nH]2
(2)InChI: InChI=1/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)
(3)InChIKey: UYEUUXMDVNYCAM-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)
(5)Std. InChIKey: UYEUUXMDVNYCAM-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rat | LD50 | intraperitoneal | > 400mg/kg (400mg/kg) | Chimica Therapeutica. Vol. 3, Pg. 100, 1968 |