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Basic information

  • Name:

  • 8-Azaadenine

  • CAS No.:

  • 1123-54-2

  • Formula:
  • C4H4N6
  • Synonyms:
  • 1H-1,2,3-Triazolo[4,5-d]pyrimidin-7-amine;2,4,7,8,9-pentazabicyclo[4.3.0]nona-2,4,6,9-tetraen-5-amine;7-Amino-v-triazolo[d]pyrimidine;3,5,7,8,9-pentazabicyclo[4.3.0]nona-2,4,6,8-tetraen-2-amine;3H-N-Triazolo[4, 5-d]pyrimidin-7-amine;Adenine, 8-aza-;7-Amino-1-v-triazolo[d]pyrimidine;1H-v-Triazolo[4,5-d]pyrimidine, 7-amino-;8-azaadenine;;7-amino-1H-triazolo[4,5-d]pyrimidine;6-AMINO-8-AZAPURINE;7-AMINO-1H-v-TRIAZOLO(4,5-d)PYRIMIDINE;8-AZAPURINE, 6-AMINO-;1H-v-TRIAZOLO(4,5-d)PYRIMIDIN-7-AMINE;8-Aza-6-aminopurine;

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Specification

The 8-Azaadenine with CAS registry number of 1123-54-2 is also known as 6-Amino-8-azapurine. The systematic name is 3H-[1,2,3]Triazolo[4,5-d]pyrimidin-7-amine. It belongs to product categories of Pyrimidine; Purine; Nucleic acids. Its EINECS registry number is 214-375-5. In addition, the formula is C4H4N6 and the molecular weight is 136.11. This chemical is a white powder and should be stored at 2-8 °C.

Physical properties about 8-Azaadenine are: (1)ACD/LogP: -1.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.98; (4)ACD/LogD (pH 7.4): -3.16; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 59.73Å2; (13)Index of Refraction: 1.874; (14)Molar Refractivity: 35.12 cm3; (15)Molar Volume: 77 cm3; (16)Polarizability: 13.92×10-24cm3; (17)Surface Tension: 157.9 dyne/cm; (18)Density: 1.766 g/cm3; (19)Flash Point: 255.9 °C; (20)Enthalpy of Vaporization: 70.77 kJ/mol; (21)Boiling Point: 449 °C at 760 mmHg; (22)Vapour Pressure: 2.95E-08 mmHg at 25 °C.

Uses of 8-Azaadenine: it is used to produce 3,7-dimethyl-8-azaadeninium iodide by reaction with iodomethane. The reaction occurs with reagent dimethylformamide and other condition of closed vessel at 100 °C for 1 hour. The yield is about 44%.

 8-Azaadenine is used to produce 3,7-dimethyl-8-azaadeninium iodide by reaction with iodomethane.

You can still convert the following datas into molecular structure:
1. SMILES: n1c(c2nnnc2nc1)N
2. InChI: InChI=1/C4H4N6/c5-3-2-4(7-1-6-3)9-10-8-2/h1H,(H3,5,6,7,8,9,10)
3. InChIKey: HRYKDUPGBWLLHO-UHFFFAOYAX

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 315mg/kg (315mg/kg)   Pharmaceutical Chemistry Journal Vol. 11, Pg. 224, 1977.

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