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| CAS No.: | 767-69-1 |
|---|---|
| Name: | 6-Bromopurine |
| Molecular Structure: | |
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| Formula: | C5H3BrN4 |
| Molecular Weight: | 199.01 |
| Synonyms: | 1H-Purine,6-bromo- (9CI);Purine, 6-bromo- (6CI,7CI,8CI);6-Bromopurine;NSC 45150; |
| EINECS: | 212-187-8 |
| Density: | 2.036 g/cm3 |
| Melting Point: | >300 °C(lit.) |
| Boiling Point: | 472.8 °C at 760 mmHg |
| Flash Point: | 239.7 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 54.46000 |
| LogP: | 1.11540 |
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- 97730-31-9(S)-4'-(2-Methylbutyl)Biphenyl-4-Carbonitrile
- 110-87-2
3,4-dihydro-2H-pyran
- 767-69-1
6-bromopurine
- 381246-26-0
6-bromo-9-(tetrahydro-2H-pyran-2-yl)-9H-purine
| Conditions | Yield |
|---|---|
| With toluene-4-sulfonic acid In chloroform at 0 - 20℃; for 1h; | 98% |
| toluene-4-sulfonic acid In chloroform at 0 - 20℃; for 18h; | 94% |
| Conditions | Yield |
|---|---|
| With hydrazine hydrate In ethanol for 0.5h; Heating; | 93% |
- 767-69-1
6-bromopurine
| Conditions | Yield |
|---|---|
| Stage #1: 6-bromopurine With tris-(dibenzylideneacetone)dipalladium(0); (S,S)-[2-(4'-isopropyloxazolin-2'-yl)ferrocenyl]diphenylphosphine; α-naphthol; potassium carbonate In toluene at 20℃; for 0.5h; Inert atmosphere; Stage #2: rac-ethyl 5-((tert-butoxycarbonyl)oxy)cyclopent-1-ene-1-carboxylate In toluene at 0℃; for 72h; Inert atmosphere; enantioselective reaction; | 93% |
| Conditions | Yield |
|---|---|
| With 1-((1R,2R)-2-aminocyclohexyl)-3-(3,5-bis(trifluoromethyl)phenyl)thiourea; benzoic acid In toluene at 25℃; for 48h; Catalytic behavior; Temperature; Michael Addition; enantioselective reaction; | 89% |
- 767-69-1
6-bromopurine
- 15397-15-6
1,2,3,5-tetra-O-benzoyl-2-C-methyl-β-D-ribofuranose
- 622379-84-4
C32H25BrN4O7
| Conditions | Yield |
|---|---|
| Stage #1: 6-bromopurine With N,O-bis-(trimethylsilyl)-acetamide In acetonitrile at 90℃; for 0.75h; Stage #2: 1,2,3,5-tetra-O-benzoyl-2-C-methyl-β-D-ribofuranose With trimethylsilyl trifluoromethanesulfonate In acetonitrile at 90℃; for 3.5h; | 87% |
- 1262441-50-8
2-(1-aminopropyl)-3-iodo-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
- 767-69-1
6-bromopurine
- 1262441-51-9
3-iodo-6-methyl-2-[1-(9H-purin-6-ylamino)propyl]-4H-pyrido[1,2-a]pyrimidin-4-one
| Conditions | Yield |
|---|---|
| With N-ethyl-N,N-diisopropylamine In ethanol Reflux; Inert atmosphere; | 82.5% |
| Conditions | Yield |
|---|---|
| In N,N-dimethyl-formamide Ambient temperature; | 80% |
- 1403942-64-2
(S)-3-phenyl-2-(pyrrolidin-2-yl)pyrrolo[1,2-f][1,2,4]triazin-4(3H)-one
- 767-69-1
6-bromopurine
- 1403946-84-8
(S)-2-(1-(9H-purin-6-yl)pyrrolidin-2-yl)-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4(3H)-one
| Conditions | Yield |
|---|---|
| With N-ethyl-N,N-diisopropylamine In tert-butyl alcohol at 80℃; | 80% |
| Conditions | Yield |
|---|---|
| Stage #1: 6-bromopurine With 2,2,6,6-tetramethylpiperidinylmagnesium chloride In tetrahydrofuran at 20℃; for 0.5h; Inert atmosphere; Stage #2: methyl iodide In tetrahydrofuran at 25℃; for 20h; Inert atmosphere; | 80% |
- 870281-86-0
(S)-2-(1-((9H-purin-6-yl-2,8-d2)amino)propyl)-5-fluoro-3-phenylquinazolin-4(3H)-one
- 767-69-1
6-bromopurine
| Conditions | Yield |
|---|---|
| With sodium acetate; acetic acid In isopropyl alcohol at 80℃; for 18h; | 78% |
| With N-ethyl-N,N-diisopropylamine In tert-butyl alcohol |
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Specification
The 6-Bromopurine with the CAS number 767-69-1 is also called 9H-Purine, 6-bromo-. Both the systematic name and IUPAC name are 6-bromo-7H-purine. Its molecular formula is C5H3BrN4. The molecular formula is 212-187-8. This chemical belongs to the following product categories: (1)Purines; (2)Building Blocks; (3)Halogenated Heterocycles; (4)Heterocyclic Building Blocks; (5)PurinesHeterocyclic Building Blocks.
The properties of the 6-Bromopurine are: (1)ACD/LogP: 0.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.54; (4)ACD/LogD (pH 7.4): 0.41; (5)ACD/BCF (pH 5.5): 1.53; (6)ACD/BCF (pH 7.4): 1.11; (7)ACD/KOC (pH 5.5): 47.02; (8)ACD/KOC (pH 7.4): 34.14; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 43.6 Å2; (13)Index of Refraction: 1.767; (14)Molar Refractivity: 40.49 cm3; (15)Molar Volume: 97.7 cm3; (16)Polarizability: 16.05×10-24cm3; (17)Surface Tension: 93.2 dyne/cm; (18)Enthalpy of Vaporization: 70.76 kJ/mol; (19)Vapour Pressure: 1.19×10-8 mmHg at 25°C.
While using this chemical, you should be very cautious. This chemical is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1ncnc2ncnc12
(2)InChI: InChI=1/C5H3BrN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)
(3)InChIKey: CTGFGRDVWBZYNB-UHFFFAOYAU
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | parenteral | 323mg/kg (323mg/kg) | Journal of Pharmaceutical Sciences. Vol. 71, Pg. 618, 1982. |