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2,4(1H,3H)-Pteridinedione (487-21-8)

Identification
Name:2,4(1H,3H)-Pteridinedione
Synonyms:Lumazine(6CI,7CI,8CI);2,4(3H,8H)-Pteridinedione;2,4-Dihydroxypteridine;2,4-Pteridinediol;Lumazin;NSC 225113;NSC 41801;Pteridine-2,4-dione;
CAS:487-21-8
EINECS: 207-652-7
Molecular Formula: C6H4N4O2
Molecular Weight: 164.12
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)
Molecular Structure: (C6H4N4O2) Lumazine(6CI,7CI,8CI);2,4(3H,8H)-Pteridinedione;2,4-Dihydroxypteridine;2,4-Pteridinediol;Lumazin;NSC...
Properties
Density:1.522 g/cm3
Stability:Stable under normal temperatures and pressures.
Refractive index:1.601
Solubility:0.125 g/100 mL (25 oC) in water
Appearance:LIGHT YELLOW TO OCHRE POWDER
Specification:

The Lumazine, with CAS registry number 487-21-8, belongs to the following product categories: 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.

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)Polarizability: 14.65×10-24cm3; (14)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

HS Code: 29335995
Storage Temperature: Store in a tightly closed container. Store in a cool, dry area away from incompatible substances.
Color: yellow
Safety Data
 

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