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| CAS No.: | 272-50-4 |
|---|---|
| Name: | 1,4,6-Triazaindene |
| Article Data: | 1 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C6H5N3 |
| Molecular Weight: | 119.126 |
| Synonyms: | 1,4,6-Triaza-1H-indene;5H-Pyrrolo[3,2-d]pyrimidine;Pyrrolo[3,2-d]pyrimidine; |
| Density: | 1.348 g/cm3 |
| Melting Point: | 175 °C (decomp) |
| Boiling Point: | 288.3 °C at 760 mmHg |
| Flash Point: | 141.8 °C |
| PSA: | 41.57000 |
| LogP: | 0.95790 |
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Specification
The 1,4,6-Triazaindene, with the CAS registry number 272-50-4, is also known as Pyrrolo[3,2-d]pyrimidine. It belongs to the product categories of Pyrimidine; Heterocycles series. This chemical's molecular formula is C6H5N3 and molecular weight is 119.124. What's more, its systematic name is 5H-pyrrolo[3,2-d]pyrimidine.
Physical properties of 1,4,6-Triazaindene are: (1)ACD/LogP: -0.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.44; (4)ACD/LogD (pH 7.4): -0.42; (5)ACD/BCF (pH 5.5): 1; (6)ACD/KOC (pH 5.5): 13.32; (7)ACD/KOC (pH 7.4): 14.08; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 0; (11)Polar Surface Area: 30.71 Å2; (12)Index of Refraction: 1.715; (13)Molar Refractivity: 34.71 cm3; (14)Molar Volume: 88.3 cm3; (15)Surface Tension: 73.9 dyne/cm; (16)Density: 1.348 g/cm3; (17)Flash Point: 141.8 °C; (18)Enthalpy of Vaporization: 50.64 kJ/mol; (19)Boiling Point: 288.3 °C at 760 mmHg; (20)Vapour Pressure: 0.00409 mmHg at 25°C.
Preparation: this chemical can be prepared by 2,7-Dibromo-4-chloropyrrolo[3,2-d]pyrimidine at the ambient temperature. This reaction will need reagent H2, aq. 25% NH3 and solvent ethanol. This reaction will also need catalyst PdCl2. The yield is about 79%.
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You can still convert the following datas into molecular structure:
(1)SMILES: n1cc2c(nc1)ccn2
(2)InChI: InChI=1S/C6H5N3/c1-2-8-6-3-7-4-9-5(1)6/h1-4,8H
(3)InChIKey: KDOPAZIWBAHVJB-UHFFFAOYSA-N