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| CAS No.: | 82499-03-4 |
|---|---|
| Name: | 2-Amino-6-bromopurine |
| Molecular Structure: | |
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| Formula: | C5H4BrN5 |
| Molecular Weight: | 214.024 |
| Synonyms: | Purine, 2-amino-6-bromo- (7CI);(6-Bromo-9H-purin-2-yl)amine;1H-Purin-2-amine,6-bromo- (9CI);2-Amino-6-bromopurine;NSC 67618;6-bromo-7H-purin-2-amine;1H-Purin-2-amine, 6-bromo-;9H-purin-2-amine, 6-bromo-;Purine, 2-amino-6-bromo-; |
| Density: | 2.14 g/cm3 |
| Melting Point: | >350 °C(lit.) |
| Boiling Point: | 642.5 °C at 760 mmHg |
| Flash Point: | 342.4 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| PSA: | 80.48000 |
| LogP: | 1.27880 |
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Specification
The 9H-Purin-2-amine,6-bromo-, with the CAS registry number 82499-03-4, has the systematic name of 6-bromo-7H-purin-2-amine. It belongs to the following product categories: Purines; Building Blocks; Halogenated Heterocycles; Heterocyclic Building Blocks; PurinesHeterocyclic Building Blocks. And the molecular formula of the chemical is C5H4BrN5.
The characteristics of 9H-Purin-2-amine,6-bromo- are as followings: (1)ACD/LogP: 0.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.4; (4)ACD/LogD (pH 7.4): 0.39; (5)ACD/BCF (pH 5.5): 1.19; (6)ACD/BCF (pH 7.4): 1.16; (7)ACD/KOC (pH 5.5): 39.25; (8)ACD/KOC (pH 7.4): 38.5; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 46.84 Å2; (13)Index of Refraction: 1.851; (14)Molar Refractivity: 44.72 cm3; (15)Molar Volume: 100 cm3; (16)Polarizability: 17.73×10-24cm3; (17)Surface Tension: 117.8 dyne/cm; (18)Density: 2.14 g/cm3; (19)Flash Point: 342.4 °C; (20)Enthalpy of Vaporization: 94.83 kJ/mol; (21)Boiling Point: 642.5 °C at 760 mmHg; (22)Vapour Pressure: 2.11E-16 mmHg at 25°C.
Uses of 9H-Purin-2-amine,6-bromo-: It can react with 1-(5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-pyrimidine-2,4-dione to produce 2-amino-6-bromo-9-(2,3-dideoxy-b-D-glycero-pentofuranosyl)-9H-purine. The reaction time is 3 hours with temperature of 50°C, and the yield is about 21.3%.
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Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Brc1nc(nc2ncnc12)N
(2)InChI: InChI=1/C5H4BrN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)
(3)InChIKey: HPGBGNVPUMCKPM-UHFFFAOYAE