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6-Bromopurine
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Name

6-Bromopurine

 EINECS 212-187-8
CAS No. 767-69-1 Density 2.036 g/cm3
PSA 54.46000 LogP 1.11540
Solubility N/A Melting Point >300 °C(lit.)
Formula C5H3BrN4 Boiling Point 472.8 °C at 760 mmHg
Molecular Weight 199.01 Flash Point 239.7 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 767-69-1 (6-Bromopurine) Hazard Symbols IrritantXi
Synonyms

1H-Purine,6-bromo- (9CI);Purine, 6-bromo- (6CI,7CI,8CI);6-Bromopurine;NSC 45150;

 

6-Bromopurine Synthetic route

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
ConditionsYield
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%
767-69-1

6-bromopurine

5404-86-4

6-hydrazinyl-7H-purine

Conditions
ConditionsYield
With hydrazine hydrate In ethanol for 0.5h; Heating;93%

rac-ethyl 5-((tert-butoxycarbonyl)oxy)cyclopent-1-ene-1-carboxylate

767-69-1

6-bromopurine

(R)-ethyl 5-(6-bromo-9H-purin-9-yl)cyclopent-1-ene-1-carboxylate

Conditions
ConditionsYield
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%
5609-09-6, 69668-88-8, 1119-44-4

3-hepten-2-one

767-69-1

6-bromopurine

1438428-57-9

C12H15BrN4O

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
With N-ethyl-N,N-diisopropylamine In ethanol Reflux; Inert atmosphere;82.5%
767-69-1

6-bromopurine

75-50-3

trimethylamine

6-Bromo-9H-purine; compound with trimethyl-amine

Conditions
ConditionsYield
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
ConditionsYield
With N-ethyl-N,N-diisopropylamine In tert-butyl alcohol at 80℃;80%
767-69-1

6-bromopurine

74-88-4

methyl iodide

376628-24-9

6-bromo-7-methyl-7H-purine

Conditions
ConditionsYield
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

CAL-101

Conditions
ConditionsYield
With sodium acetate; acetic acid In isopropyl alcohol at 80℃; for 18h;78%
With N-ethyl-N,N-diisopropylamine In tert-butyl alcohol

6-Bromopurine 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.
 

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