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| CAS No.: | 6493-05-6 |
|---|---|
| Name: | Pentoxifylline |
| Molecular Structure: | |
|
|
|
| Formula: | C13H18N4O3 |
| Molecular Weight: | 278.311 |
| Synonyms: | Theobromine,1-(5-oxohexyl)- (7CI,8CI);1-(5-Oxohexyl)-3,7-dimethylxanthine;1-(5-Oxohexyl)theobromine;3,7-Dihydro-3,7-dimethyl-1-(5-oxohexyl)-1H-purine-2,6-dione;3,7-Dimethyl-1-(5-oxohexyl)-1H,3H-purin-2,6-dione;3,7-Dimethyl-1-(5-oxohexyl)xanthine;Agapurin;Agapurin Retard;Azupentat;BL191;Dimethyloxohexylxanthine;Durapental;EHT 0202;NSC 637086;Oxpentifylline;Pentoxifyllin;Pentoxifylline;Pentoxiphyllin;Pentoxiphylline;Pentoxyfilline;Pentoxyphyllin;Pexal;Rentylin;Torental;Trental;Vasotal;Vazofirin; |
| EINECS: | 229-374-5 |
| Density: | 1.31 g/cm3 |
| Melting Point: | 98-100°C |
| Boiling Point: | 531.3 °C at 760 mmHg |
| Flash Point: | 275.1 °C |
| Appearance: | White to off-white solid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22 |
| Safety: | 36 |
| PSA: | 78.89000 |
| LogP: | 0.19300 |
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| Conditions | Yield |
|---|---|
| With potassium carbonate In ethanol; water at 50℃; for 16h; | 91.1% |
| Conditions | Yield |
|---|---|
| With sodium hydroxide In isopropyl alcohol at 120℃; for 24h; Yield given; |
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 110℃; for 18h; |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: sodium methylate / methanol / Inert atmosphere; Reflux 2: sodium iodide / acetone / Reflux 3: (2-(dimethylamino)-N-(quinolin-8-yl)acetamido)nickel(II) chloride; manganese / N,N-dimethyl-formamide / 16 h / 20 °C / Sealed tube View Scheme |
- 78449-22-6
1-(4-chlorobutyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
- 6493-05-6
pentoxyphylline
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: sodium iodide / acetone / Reflux 2: (2-(dimethylamino)-N-(quinolin-8-yl)acetamido)nickel(II) chloride; manganese / N,N-dimethyl-formamide / 16 h / 20 °C / Sealed tube View Scheme |
| Conditions | Yield |
|---|---|
| With manganese; (2-(dimethylamino)-N-(quinolin-8-yl)acetamido)nickel(II) chloride In N,N-dimethyl-formamide at 20℃; for 16h; Sealed tube; | 16.6 mg |
- 6493-05-6
pentoxyphylline
- 1185879-03-1
3,7-dimethyl-1-(4,4,6,6,6-pentadeutero-5-oxohexyl)-1H-purine-2,6(3H,7H)-dione
| Conditions | Yield |
|---|---|
| With water-d2; potassium carbonate In toluene at 55 - 87℃; | 99.96% |
| Stage #1: pentoxyphylline With water-d2; potassium carbonate for 24h; Reflux; Stage #2: With water-d2 for 24h; Reflux; | 93% |
| With water-d2; potassium carbonate for 48h; Reflux; | 93% |
| With water-d2; potassium carbonate In toluene at 87℃; | 90% |
| With water-d2; potassium carbonate In toluene at 85 - 87℃; for 4h; |
- 6493-05-6
pentoxyphylline
| Conditions | Yield |
|---|---|
| With potassium tert-butylate; deuterium In tetrahydrofuran at 55℃; under 750.075 Torr; for 24h; regioselective reaction; | 99% |
| With deuteromethanol; silver carbonate In tetrahydrofuran at 50℃; for 24h; | 98% |
| With [(N,N’-bis(1R,2R,3R,5S)-(−)-isopinocampheyl-1,2-ethanediimine-radical)NiI(μ2-H)]2; deuterium In tetrahydrofuran at -196 - 45℃; under 760.051 Torr; for 24h; Sealed tube; | 93% |
- 6493-05-6
pentoxyphylline
- 6493-06-7, 100324-80-9, 100324-81-0
1-(5-hydroxyhexyl)theobromine
| Conditions | Yield |
|---|---|
| With methanol; sodium tetrahydroborate In acetonitrile at 0 - 20℃; for 3.33333h; | 95% |
| With sodium tetrahydroborate In methanol at 20℃; | 92% |
| With sodium tetrahydroborate In methanol for 1h; | 80% |
- 6493-05-6
pentoxyphylline
A
- 100324-81-0
lisofylline
B
- 100324-80-9
(+)-(S)-3,7-dimethyl-1-(5-hydroxyhexyl)-3,7-dihydropurine-2,6-dione
| Conditions | Yield |
|---|---|
| With Saccharomyces cerevisiae KKPU In phosphate buffer at 30℃; for 120h; Product distribution; Further Variations:; Solvents; Temperatures; Reagents; time; | A 95% B n/a |
| With potassium tert-butylate; hydrogen; C106H135ClIrNO2P2 In propan-1-ol at 20℃; under 6080.41 - 9120.61 Torr; Glovebox; Overall yield = 99 percent; Optical yield = 86 percent ee; | |
| Multi-step reaction with 2 steps 1: sodium tetrahydroborate / methanol; dichloromethane / 0.67 h / 0 - 5 °C 2: immobilized Candida antarctica type B lipase Chirazyme L-2, C-3 / chloroform / 1 h / 60 °C / Sealed tube View Scheme |
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Chemistry
IUPAC Name:3,7-Dimethyl-1-(5-oxohexyl)purine-2,6-dione
Synonyms 3,7-Dimethyl-1-(5-oxohexyl)purine-2,6-dione ; 3,9-Dimethyl-1-(5-oxohexyl)-2,3,6,9-tetrahydro-1H-purine-2,6-dione
Product Categories: All Inhibitors;Inhibitors;Intermediates & Fine Chemicals;Pharmaceuticals;Cyclic Nucleotide related;pentoxifylline
Molecular Structure of Pentoxifylline (CAS NO. 6493-05-6) : 
Molecular Formula of Pentoxifylline (CAS NO. 6493-05-6) : C13H18N4O3
Molecular Weight of Pentoxifylline (CAS NO. 6493-05-6) : 278.31
CAS NO: 6493-05-6
EINECS: 229-374-5
Mol File: 6493-05-6.mol
Index of Refraction: 1.62
Surface Tension: 50.5 dyne/cm
Density: 1.31 g/cm3
Flash Point: 275.1 °C
Enthalpy of Vaporization: 80.68 kJ/mol
Boiling Point: 531.3 °C at 760 mmHg
Vapour Pressure: 2.27E-11 mmHg at 25°C
Melting point: 98-100°C
Solubility: H2O: ≥43 mg/mL
Appearance: Pentoxifylline (CAS NO. 6493-05-6)color white solid
Uses
A metabolite of Pentoxifylline (CAS NO. 6493-05-6). Methylxanthine derivative that improves blood flow by decreasing blood viscosity. Phosphodiesterase inhibitor. Inhibits the synthesis of tumor necrosis factor a (TNF-a)
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 239mg/kg (239mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 21, Pg. 1446, 1971. | |
| mouse | LD50 | intravenous | 108mg/kg (108mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 8, Pg. 267, 1977. | |
| mouse | LD50 | oral | 1225mg/kg (1225mg/kg) | Drugs in Japan Vol. 6, Pg. 779, 1982. | |
| mouse | LD50 | subcutaneous | 480mg/kg (480mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 8, Pg. 267, 1977. | |
| rabbit | LD50 | intravenous | 100mg/kg (100mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 8, Pg. 267, 1977. | |
| rat | LD50 | intraperitoneal | 230mg/kg (230mg/kg) | BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 9, Pg. 13, 1981. |
| rat | LD50 | intravenous | 231mg/kg (231mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 21, Pg. 1446, 1971. | |
| rat | LD50 | oral | 1170mg/kg (1170mg/kg) | BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 9, Pg. 13, 1981. |
| rat | LD50 | subcutaneous | 375mg/kg (375mg/kg) | Oyo Yakuri. Pharmacometrics. Vol. 15, Pg. 153, 1978. | |
| women | TDLo | oral | 80mg/kg (80mg/kg) | CARDIAC: PULSE RATE | British Medical Journal. Vol. 288, Pg. 26, 1984. |
Safety Profile
Hazard Codes 
Xn
Risk Statements 22
R22:Harmful if swallowed.
Safety Statements 36
S36:Wear suitable protective clothing.
WGK Germany 3
RTECS XH2475000