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| CAS No.: | 61413-54-5 |
|---|---|
| Name: | Rolipram |
| Article Data: | 19 |
| Molecular Structure: | |
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| Formula: | C16H21NO3 |
| Molecular Weight: | 275.348 |
| Synonyms: | 2-Pyrrolidinone, 4-[3-(cyclopentyloxy)-4-methoxyphenyl]-;4-[3-(Cyclopentyloxy)-4-methoxyphenyl]-2-pyrrolidinone; |
| EINECS: | 262-771-1 |
| Density: | 1.155 g/cm3 |
| Melting Point: | 127-133 °C |
| Boiling Point: | 472.7 °C at 760 mmHg |
| Flash Point: | 239.7 °C |
| Solubility: | 0.2 mg/mL in water |
| Appearance: | yellowish solid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38-11 |
| Safety: | 26-36 |
| Transport Information: | UN 3249 |
| PSA: | 47.56000 |
| LogP: | 2.94890 |
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Specification
The Rolipram, with the CAS registry number 61413-54-5, is also known as 2-Pyrrolidinone, 4-[3-(cyclopentyloxy)-4-methoxyphenyl]-. It belongs to the product categories of Cyclic Nucleotide Related; Signalling. Its EINECS registry number is 262-771-1. This chemical's molecular formula is C16H21NO3 and molecular weight is 275.34. What's more, its IUPAC name is 4-(3-Cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one. This chemical's classification codes are Antidepressive agents; Central Nervous System Agents; Drug / Therapeutic Agent; Enzyme Inhibitors; Phosphodiesterase Inhibitors; Psychotropic Drugs; Tranquilizer. In addition, it must be stored at 0-6 °C. Meanwhile, it should be kept away from moisture. Besides, Rolipram is a PDE4-inhibitor. And it is an anti-inflammatory drug. Recent studies show that rolipram may have antipsychotic effects. And it has other beneficial effects, for example, improved long term memory, increased wakefulness, increased neuroprotection. Furthermore, Rolipram shows promise in ameliorating Alzheimer's disease, Parkinson's disease and also in the regeneration of severed spinal cord axonal bodies.
Physical properties about Rolipram are: (1)ACD/LogP: 1.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.43; (4)ACD/LogD (pH 7.4): 1.43; (5)ACD/BCF (pH 5.5): 7.24; (6)ACD/BCF (pH 7.4): 7.24; (7)ACD/KOC (pH 5.5): 143.51; (8)ACD/KOC (pH 7.4): 143.51; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 38.77 Å2; (13)Index of Refraction: 1.552; (14)Molar Refractivity: 76.15 cm3; (15)Molar Volume: 238.2 cm3; (16)Polarizability: 30.18×10-24 cm3; (17)Surface Tension: 43.5 dyne/cm; (18)Density: 1.155 g/cm3; (19)Flash Point: 239.7 °C; (20)Enthalpy of Vaporization: 73.57 kJ/mol; (21)Boiling Point: 472.7 °C at 760 mmHg; (22)Vapour Pressure: 4.17E-09 mmHg at 25 °C.
Preparation of Rolipram: this chemical is prepared by 1-Benzyl-4-(3-cyclopentyloxy-4-methoxy-phenyl)-pyrrolidin-2-one. This reaction needs reagents NH3 and Li. Meanwhile, it needs solvent Tetrahydrofuran. The reaction time is 10 minutes with reaction temperature of -40 °C. The yield is about 95 %.
Uses of Rolipram: it is used to produce other chemicals. For example, it is used to produce 1-(3-Benzyloxy-phenyl)-4-(3-cyclopentyloxy-4-methoxy-phenyl)-pyrrolidin-2-one. This reaction needs reagents Cu and K2CO3. Meanwhile, it needs solvent Dimethylformamide. The reaction time is 22 hours with reaction temperature of 150 °C. The yield is about 50 %.
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When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical may cause inflammation to the skin or other mucous membranes. During using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is highly flammable, and it may catch fire in contact with an ignition source.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C3NCC(c2cc(OC1CCCC1)c(OC)cc2)C3
(2) InChI: InChI=1/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
(3) InChIKey: HJORMJIFDVBMOB-UHFFFAOYAG
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD | oral | > 300mg/kg (300mg/kg) | Biological and Pharmaceutical Bulletin. Vol. 17, Pg. 498, 1994. |