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| CAS No.: | 3680-69-1 |
|---|---|
| Name: | 4-Chloro-7H-pyrrolo[2,3-d]pyrimidine |
| Molecular Structure: | |
|
|
|
| Formula: | C6H4ClN3 |
| Molecular Weight: | 153.571 |
| Synonyms: | 1H-Pyrrolo[2,3-d]pyrimidine,4-chloro- (7CI,9CI);4-Chloro-7H-pyrrolo[2,3-d]pyrimidine;6-Chloro-7-deazapurine;NSC 64952;7H-Pyrrolo(2,3-d)pyrimidine, 4-chloro-;4-Chloropyrrolo[2,3-d]pyrimidine; |
| EINECS: | 628-079-2 |
| Density: | 1.531 g/cm3 |
| Melting Point: | 183-184 °C |
| Boiling Point: | 325.9 °C at 760 mmHg |
| Flash Point: | 180.7 °C |
| Appearance: | light brown to brown crystalline powder |
| Hazard Symbols: |
 Xi, T, Xn
|
| Risk Codes: | 36/37/38-25-20/21/22 |
| Safety: | 26-37-45-36 |
| Transport Information: | UN 2811 6.1/PG 3 |
| PSA: | 41.57000 |
| LogP: | 1.61130 |
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| Conditions | Yield |
|---|---|
| With chlorine In 1-methyl-pyrrolidin-2-one; toluene at 160 - 180℃; Temperature; | 95% |
| With 1,2,3-trichloropropane; chlorine In 1-methyl-pyrrolidin-2-one; toluene Reflux; | 95% |
| With dmap; bis(trichloromethyl) carbonate In chlorobenzene at 50 - 60℃; for 6h; Reagent/catalyst; Solvent; Temperature; Inert atmosphere; | 94.2% |
- 3680-69-1
4-chloro-1H-pyrrolo[2,3-d]pyrimidine
| Conditions | Yield |
|---|---|
| With hydrogenchloride In tetrahydrofuran; water at 20℃; for 7.5h; Reflux; | 94% |
| Stage #1: 6-chloro-5-(2-methoxyvinyl)pyrimidin-4-ylamine With hydrogenchloride; water In tetrahydrofuran at 20℃; Reflux; Stage #2: With sodium hydrogencarbonate In tetrahydrofuran; water at 20℃; for 1h; | |
| With hydrogenchloride In tetrahydrofuran; water for 7.5h; Reflux; | 54.5 g |
| Conditions | Yield |
|---|---|
| With trichlorophosphate for 2h; Reflux; | 93% |
| With trichlorophosphate | 92% |
| With trichlorophosphate for 4h; Reflux; | 91% |
- 3680-69-1
4-chloro-1H-pyrrolo[2,3-d]pyrimidine
| Conditions | Yield |
|---|---|
| With trichlorophosphate for 3h; Reflux; | 93% |
- 3680-69-1
4-chloro-1H-pyrrolo[2,3-d]pyrimidine
| Conditions | Yield |
|---|---|
| With hydrogenchloride In water at 50℃; for 4h; Reagent/catalyst; | 92% |
| With hydrogenchloride; water In Petroleum ether at 50℃; for 4h; | 91% |
- 3680-69-1
4-chloro-1H-pyrrolo[2,3-d]pyrimidine
| Conditions | Yield |
|---|---|
| With hydrogenchloride In methanol; water at 50℃; for 3h; Concentration; Temperature; Industrial scale; | 91.4% |
| With hydrogenchloride In methanol; water at 50 - 60℃; for 3h; | 82% |
| With acetic acid at 20℃; for 14h; | 26.1 g |
| Conditions | Yield |
|---|---|
| With sodium methylate In methanol at 25 - 70℃; for 10h; | 91% |
| Conditions | Yield |
|---|---|
| With sodium methylate In methanol at 30 - 70℃; for 10h; | 90.2% |
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4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine
- 3680-69-1
4-chloro-1H-pyrrolo[2,3-d]pyrimidine
| Conditions | Yield |
|---|---|
| With potassium benzo[d][1,3]dioxol-5-yltrifluoroborate; PdCl2(1,1'-bis(diphenylphosphino)ferrocene); triethylamine In ethanol; dichloromethane for 19h; Reagent/catalyst; Reflux; | 90% |
| Conditions | Yield |
|---|---|
| With trichlorophosphate at 100℃; for 5h; | 65.7% |
| With trichlorophosphate for 5h; Reflux; | 54% |
| With trichlorophosphate for 5h; Reflux; | 54% |
| With trichlorophosphate for 5h; Reflux; | 54% |
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Chemistry
IUPAC Name: 4-Chloro-7H-pyrrolo[2,3-d]pyrimidine
Systematic of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine (CAS NO.3680-69-1): 4-Chloropyrrolo(2,3-d)pyrimidine ; BRN 0607871 ; NSC 64952 ; 7H-Pyrrolo(2,3-d)pyrimidine, 4-chloro-
CAS NO: 3680-69-1
Classification Code: Drug / Therapeutic Agent
Molecular Formula of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine (CAS NO.3680-69-1): C6H4ClN3
Molecular Weight: 153.5691
Molecular Structure:
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ProductCategories: Heterocycles ; Heterocycles series ; Halides ; Pyrimidine ; Heterocyclic Compounds ; Biochemistry ; Nucleobases and their analogs ; Nucleosides, Nucleotides & Related Reagents ; CHIRAL CHEMICALS ; Naphthyridine,Quinoline ; Bases & Related Reagents ; Intermediates ; Nucleotides ; Fused Ring Systems ; Heterocyclic Building Blocks
Melting Point: 183-184°C
Polar Surface Area: 30.71 Å2
Index of Refraction: 1.72
Molar Refractivity: 39.6 cm3
Molar Volume: 100.2 cm3
Surface Tension: 74.7 dyne/cm
Density of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine (CAS NO.3680-69-1): 1.531 g/cm3
Flash Point: 180.7 °C
Enthalpy of Vaporization: 54.55 kJ/mol
Boiling Point: 325.9 °C at 760 mmHg
Vapour Pressure: 0.000424 mmHg at 25°C
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 297mg/kg (297mg/kg) | Gann. Japanese Journal of Cancer Research. Vol. 56, Pg. 219, 1965. |
Safety Profile
Hazard Codes: 
Xi,
T,Xn
Risk Statements: 36/37/38-25-20/21/22
R36/37/38: Irritating to eyes, respiratory system and skin.
R25: Toxic if swallowed.
R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 26-37-45-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S37: Wear suitable gloves.
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S36: Wear suitable protective clothing.
RIDADR: UN 2811 6.1/PG 3
RTECS: UY9360000
HazardClass: IRRITANT