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| CAS No.: | 87-42-3 |
|---|---|
| Name: | 6-Chloropurine |
| Molecular Structure: | |
|
|
|
| Formula: | C5H3ClN4 |
| Molecular Weight: | 154.559 |
| Synonyms: | 1H-Purine, 6-chloro- (9CI);6-Chloro-1H-purine;1H-Purine, 6-chloro-;SK 6048;Purine, 6-chloro-;X 47;6-chloro-5H-purine;6-CP;6-Chloro purine 98%;NSC-744;PVC Pigment Dispersion Chips;Aquilaria sinensis (Lour.) Gilg 2-(2-Phenylethyl) chromone derivatives; |
| EINECS: | 201-745-6 |
| Density: | 1.653 g/cm3 |
| Melting Point: | >300 °C (dec.)(lit.) |
| Boiling Point: | 449.6 °C at 760 mmHg |
| Flash Point: | 258.2 °C |
| Solubility: | 5 g/L in water |
| Appearance: | light yellow crystalline powder |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 22-36/37/38-20/21/22 |
| Safety: | 26-36-36/37/39 |
| PSA: | 54.46000 |
| LogP: | 1.00630 |
- 958254-66-51H-Imidazo[4,5-b]pyridine-2-carboxaldehyde, 1-methyl-, hydrochloride
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- 90221-55-92-bromo-5-methylbenzaldehyde
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- 926293-55-26-Bromo-2-methylpyridine-3-carboxaldehyde
- 911112-05-55-Iodo-3-(trifluoromethyl)-2-pyridinamine
- 886364-50-71-(5-Bromo-2-pyridinyl)-2,2,2-trifluoroethanone
| Conditions | Yield |
|---|---|
| In ethanol at 15 - 25℃; for 12h; | 97.1% |
- 948037-39-6
6-[2-(ethoxycarbonyl)methyl]-9-(tetrahydropyran-2-yl)-9H-purine
- 87-42-3
6-chloropurine
| Conditions | Yield |
|---|---|
| With Dowex 50 In ethanol at 70℃; for 3h; | 93% |
| Conditions | Yield |
|---|---|
| With N,N-dimethyl-aniline; trichlorophosphate under 760.051 Torr; Heating; | 92% |
| With trichlorophosphate In N,N-dimethyl acetamide at 120℃; for 2h; | 86% |
| With trichlorophosphate In N,N-dimethyl-formamide at 80℃; for 8h; | 76.7% |
| With trichlorophosphate In ethylbenzene; acetonitrile at 65℃; for 6h; | 53% |
| Conditions | Yield |
|---|---|
| With dmap; thionyl chloride; bis(trichloromethyl) carbonate Catalytic behavior; Reagent/catalyst; Reflux; Green chemistry; | 90% |
| With trichlorophosphate In dichloromethane; N,N-dimethyl-formamide at 40℃; for 3h; | 71.5% |
| With 2,3-Dimethylaniline; trichlorophosphate for 0.5h; Heating; | 47% |
- 917239-31-7
9-(3'-azido-2'-O-triflyl-5'-O-benzoyl-3'-deoxy-β-D-ribofuranosyl)-6-chloro-9H-purine
B
- 87-42-3
6-chloropurine
| Conditions | Yield |
|---|---|
| With tetrabutyl ammonium fluoride In tetrahydrofuran at 20℃; for 20h; | A 84% B 82% |
| Conditions | Yield |
|---|---|
| With trifluoroacetic acid In 1,4-dioxane for 7h; | A n/a B 41% C n/a |
- 1062217-31-5
C20H30ClFN4O4Si
A
- 1062217-44-0
C11H12ClFN4O4
B
- 1062217-36-0
C14H16ClFN4O4
C
- 87-42-3
6-chloropurine
| Conditions | Yield |
|---|---|
| With trifluoroacetic acid In 1,4-dioxane for 7h; | A 37% B n/a C n/a |
- 33441-77-9
9-(1-Ethoxyethyl-1)-6-chloropurine
- 87-42-3
6-chloropurine
| Conditions | Yield |
|---|---|
| In hydrogenchloride; water at 40.1℃; Kinetics; Mechanism; |
| Conditions | Yield |
|---|---|
| In hydrogenchloride; water at 50.1℃; Kinetics; Mechanism; |
- 917239-30-6
9-(3'-azido-5'-O-benzoyl-3'-deoxy-β-D-ribofuranosyl)-6-chloro-9H-purine
- 87-42-3
6-chloropurine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 84 percent / pyridine / CH2Cl2 / -40 °C 2: 82 percent / TBAF / tetrahydrofuran / 20 h / 20 °C View Scheme |
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Specification
The IUPAC name of 6-Chloropurine is 6-chloro-7H-purine. With the CAS registry number 87-42-3, it is also named as 1H-Purine, 6-chloro- (9CI). The product's categories are Fine Chemical & Intermediates; Heterocyclic Compounds; Nucleotides and Nucleosides; Purines; Biochemistry; Nucleosides, Nucleotides & Related Reagents; Bases & Related Reagents; Nucleotides; Building Blocks; Halogenated Heterocycles; Heterocyclic Building Blocks; Biochemicals and Reagents; Nucleosides, Nucleotides, Oligonucleotides. It is light yellow crystalline powder which is soluble in water, ether and dimethyl formamide. Additioanlly, this chemical should be sealed in the container and stored at the temperature of 4 °C.
Physical properties about 6-Chloropurine are: (1)ACD/LogP: -0.061; (2)ACD/LogD (pH 5.5): -0.06; (3)ACD/LogD (pH 7.4): -0.06; (4)ACD/BCF (pH 5.5): 1.00; (5)ACD/BCF (pH 7.4): 1.00; (6)ACD/KOC (pH 5.5): 22.06; (7)ACD/KOC (pH 7.4): 22.06; (8)#H bond acceptors: 4; (9)Index of Refraction: 1.843 ; (10)Molar Refractivity: 37.302 cm3; (11)Molar Volume: 83.984 cm3; (12)Polarizability: 14.788 10-24cm3; (13)Surface Tension: 73.2460021972656 dyne/cm; (14)Density: 1.84 g/cm3; (15)Flash Point: 109.146 °C; (16) Enthalpy of Vaporization: 47.442 kJ/mol; (17)Boiling Point: 256.862 °C at 760 mmHg; (18)Vapour Pressure: 0.0240000002086163 mmHg at 25°C
Preparation of 6-Chloropurine: It can be obtained by 1,7(9)-dihydro-purin-6-one. This reaction needs reagent POCl3, dimethylaniline by heating. The reaction time is 0.5 hours. The yield is 47%.
.bmp)
Uses of 6-Chloropurine: It is used as intermediate of purine products. It also can react with 3-methyl-oxazolidine to get 8-methyl-7,8-dihydro-6H-[1,3,6]oxdiazocino[3,4,5-g,h]purine. This reaction needs solvent N,N-dimethyl-acetamide at temperature of 110 °C. The reaction time is 30 min. The yield is 60%.
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When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)InChI=1S/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10);
(2)InChIKey=ZKBQDFAWXLTYKS-UHFFFAOYSA-N;
(3)Smilesc12c(ncnc1Cl)nc[nH]2
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD10 | unreported | 230mg/kg (230mg/kg) | BLOOD: CHANGES IN BONE MARROW NOT INCLUDED ABOVE | Progress in Medical Chemistry. Vol. 7, Pg. 69, 1970. |
| mouse | LD50 | intraperitoneal | 132mg/kg (132mg/kg) | National Cancer Institute Screening Program Data Summary, Developmental Therapeutics Program. Vol. JAN1986, | |
| mouse | LD50 | oral | 720mg/kg (720mg/kg) | National Cancer Institute Screening Program Data Summary, Developmental Therapeutics Program. Vol. JAN1986, | |
| mouse | LD50 | subcutaneous | 514mg/kg (514mg/kg) | National Cancer Institute Screening Program Data Summary, Developmental Therapeutics Program. Vol. JAN1986, | |
| quail | LD50 | oral | > 316mg/kg (316mg/kg) | Ecotoxicology and Environmental Safety. Vol. 6, Pg. 149, 1982. | |
| rat | LD50 | intraperitoneal | 400mg/kg (400mg/kg) | Advances in Teratology. Vol. 3, Pg. 181, 1968. |