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| CAS No.: | 461-89-2 |
|---|---|
| Name: | 6-Azauracil |
| Molecular Structure: | |
|
|
|
| Formula: | C3H3N3O2 |
| Molecular Weight: | 113.076 |
| Synonyms: | as-Triazine-3,5(2H,4H)-dione(8CI);as-Triazine-3,5-diol (6CI,7CI);2,3,4,5-Tetrahydro-1,2,4-triazine-3,5-dione; |
| EINECS: | 207-318-0 |
| Density: | 1.86 g/cm3 |
| Melting Point: | 274-275 °C(lit.) |
| Boiling Point: | 503.4 °C at 760 mmHg |
| Flash Point: | 258.3 °C |
| Solubility: | Partly soluble in water, ethanol, DMSO, and 1 M NH4OH (50 mg/ml). |
| Appearance: | white to light yellow fine crystalline powder |
| Hazard Symbols: |
 T,  Xi
|
| Risk Codes: | 36/37/38-63-25 |
| Safety: | 26-36-45-38-36/37/39 |
| PSA: | 78.61000 |
| LogP: | -1.54180 |
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Chemistry
The molecular structure of 6-Azauracil (CAS NO.461-89-2):
IUPAC Name: 2H-1,2,4-Triazine-3,5-dione
Molecular Weight: 113.07482 g/mol
Molecular Formula: C3H3N3O2
Density: 1.86 g/cm3
Melting Point: 274-275 °C(lit.)
Boiling Point: 503.4 °C at 760 mmHg
Flash Point: 258.3 °C
Index of Refraction: 1.748
Molar Refractivity: 24.68 cm3
Molar Volume: 60.6 cm3
Surface Tension: 88.3 dyne/cm
Enthalpy of Vaporization: 80.19 kJ/mol
Vapour Pressure: 9.31E-11 mmHg at 25 °C
XLogP3: -0.6
H-Bond Donor: 2
H-Bond Acceptor: 3
Tautomer Count: 9
Exact Mass: 113.022526
MonoIsotopic Mass: 113.022526
Topological Polar Surface Area: 70.6
Canonical SMILES: C1=NNC(=O)NC1=O
InChI: InChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)
InChIKey: SSPYSWLZOPCOLO-UHFFFAOYSA-N
EINECS: 207-318-0
Product Categories: Pyridines, Pyrimidines, Purines and Pteredines; Biochemistry; Nucleobases and their analogs; Nucleosides, Nucleotides & Related Reagents; Nucleic acids
Toxicity Data With Reference
| 1. | mma-sat 10 µg/plate | GENEA3 Genetica (The Hague). 25 (1984),327. | ||
| 2. | mmo-omi 80 mg/L | ZBPIA9 Zentralblatt fuer Bakteriologie, Parasitenkunde, Infektionskrankheiten und Hygiene, Abteilung II. Naturwissenschattliche: Allgemeine, Landwirtschattliche und Technische Miknobiologie. 130 (1975),1. | ||
| 3. | orl-rat TDLo:39 g/kg/1Y-I:ETA,REP | JNCIAM Journal of the National Cancer Institute. 41 (1968),985. | ||
| 4. | ipr-mus LD50:200 mg/kg | NTIS** National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) AD277-689 . | ||
| 5. | scu-mus LD50:2076 mg/kg | BCPCA6 Biochemical Pharmacology. 15 (1966),408. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Hazard Codes: 
Xi, 
T
Risk Statements: 36/37/38-63-25
R36/37/38:Irritating to eyes, respiratory system and skin.
R63:Possible risk of harm to the unborn child.
R25 :Toxic if swallowed.
Safety Statements: 26-36-45-38-36/37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S38:In case of insufficient ventilation, wear suitable respiratory equipment.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
WGK Germany: 3
RTECS: XY7700000
F: 10-23
HazardClass: IRRITANT
HS Code: 29336980
Poison by intraperitoneal route. Experimental reproductive effects. Questionable carcinogen with experimental tumorigenic data. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
Specification
6-Azauracil (CAS NO.461-89-2) is also named as 1,2,4-Triazine-3,5(2H,4H)-dione ; 4(6)-Azauracil ; AI3-26412 ; AZU ; Azauracil ; CCRIS 2710 ; IPO 3834 ; NSC 3425 ; USAF CB-30 ; as-Triazine-3,5(2H,4H)-dione ; as-Triazine-3,5-diol . 6-Azauracil (CAS NO.461-89-2) is white to light yellow fine crystalline powder.