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| CAS No.: | 1120-99-6 |
|---|---|
| Name: | 3-AMINO-1,2,4-TRIAZINE |
| Molecular Structure: | |
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| Formula: | C3H4N4 |
| Molecular Weight: | 96.0916 |
| Synonyms: | as-Triazine,3-amino- (6CI,7CI,8CI);3-Amino-1,2,4-triazine;NSC 203233; |
| EINECS: | 214-324-7 |
| Density: | 1.346 g/cm3 |
| Melting Point: | 174-177 °C(lit.) |
| Boiling Point: | 311.748 °C at 760 mmHg |
| Flash Point: | 168.015 °C |
| Appearance: | Brown crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 64.69000 |
| LogP: | 0.03500 |
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Specification
The 1,2,4-Triazin-3-amine, with its CAS registry number 1120-99-6, could also be named as 3-Amino-1,2,4-triazine. And it has the molecular formula of C3H4N4 and the molecular weight of 96.09. Besides, for being a kind of white to brown crystalline powder, it belongs to the product categories which include Building Blocks; Heterocyclic Building Blocks; Triazines. Being stable in normal temperature and pressure, it should be kept sealed in the cool and well-ventilated place, away from the strong oxidizer.
The characteristics of 1,2,4-Triazin-3-amine are as follows: (1)ACD/LogP: -1.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.58; (4)ACD/LogD (pH 7.4): -1.57; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.28; (8)ACD/KOC (pH 7.4): 3.33; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 41.91 Å2; (13)Index of Refraction: 1.61; (14)Molar Refractivity: 24.76 cm3; (15)Molar Volume: 71.3 cm3; (16)Polarizability: 9.81×10-24cm3; (17)Surface Tension: 83.1 dyne/cm; (18)Density: 1.346 g/cm3; (19)Flash Point: 168 °C; (20)Enthalpy of Vaporization: 55.27 kJ/mol; (21)Boiling Point: 311.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000553 mmHg at 25°C; (23)Exact Mass: 96.043596; (24)MonoIsotopic Mass: 96.043596; (25)Topological Polar Surface Area: 64.7; (26)Heavy Atom Count: 7; (27)Complexity: 54.9; (28)Covalently-Bonded Unit Count: 1; (29)Feature 3D Donor Count: 1; (30)Feature 3D Cation Count: 1; (31)Feature 3D Ring Count: 1.
Use of this chemical: 1,2,4-Triazin-3-amine could react to produce [1,2,4]triazine-3,5-diamine, and this reaction happens in the reagent of liquid ammonia, potassium permanganate at -35 °C for 30 minutes.
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Production method of this chemical: Glyoxal could react with aminoguanidine bicarbonate to produce 1,2,4-Triazin-3-amine, and it could happen in the solvent of aq. phosphate buffer.
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When you are dealing with this chemical, you should be careful. For being irritating to eyes, respiratory system and skin, this chemical may cause damage to health. Therefore, you should wear suitable suitable gloves and eye/face protection and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: C1=CN=NC(=N1)N
(2)InChI: InChI=1S/C3H4N4/c4-3-5-1-2-6-7-3/h1-2H,(H2,4,5,7)
(3)InChIKey: MJIWQHRXSLOUJN-UHFFFAOYSA-N
Below are the toxicity information of this chemical:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | intraperitoneal | 2gm/kg (2000mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 95, Pg. 123, 1953. |