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Name |
Fenspirid |
EINECS | 225-751-3 |
CAS No. | 5053-06-5 | Density | 1.19 g/cm3 |
PSA | 41.57000 | LogP | 2.07020 |
Solubility | N/A | Melting Point |
N/A |
Formula | C15H20N2O2 | Boiling Point | 474.3 °C at 760 mmHg |
Molecular Weight | 260.336 | Flash Point | 240.6 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
1-Oxa-3,8-diazaspiro[4.5]decan-2-one,8-phenethyl- (7CI,8CI);DESP;Fenspiride;Respiride; |
Article Data | 7 |
bis(trichloromethyl) carbonate
1-(2-phenylethyl)-4-aminomethyl-4-piperidinol
fenspiride
Conditions | Yield |
---|---|
In dichloromethane for 2h; Ambient temperature; | 69% |
Conditions | Yield |
---|---|
With sodium ethanolate In ethanol Heating; |
1-(2-phenylethyl)-4-piperidinone
fenspiride
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: ZnI2 / 1.) 0 deg C, 3 h, 2.) 60 deg C, 3 h 2: LiAlH4 / diethyl ether / 2 h 3: 69 percent / CH2Cl2 / 2 h / Ambient temperature View Scheme |
1-(2-phenethyl)-4-cyano-4-trimethylsilyloxypiperidine
fenspiride
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: LiAlH4 / diethyl ether / 2 h 2: 69 percent / CH2Cl2 / 2 h / Ambient temperature View Scheme |
fenspiride
Conditions | Yield |
---|---|
With perfluoro-cis-2-n-hexyl-3-n-pentyloxaziridine; HCFC-225ca,cb In dichloromethane at -60℃; for 0.333333h; | 94% |
fenspiride
Conditions | Yield |
---|---|
Stage #1: fenspiride With water-d2; lithium carbonate; triisopropylsilanethiol In 1-methyl-pyrrolidin-2-one at 20℃; Irradiation; Stage #2: With hydrogenchloride In 1-methyl-pyrrolidin-2-one | 71% |
Conditions | Yield |
---|---|
Stage #1: fenspiride With dihydrogen peroxide; C40H36F12MnN6(2+)*2F6Sb(1-); acetic acid In dichloromethane; acetonitrile at -36℃; for 1h; Stage #2: trimethylaluminum With diethylamino-sulfur trifluoride In dichloromethane at -78 - 20℃; for 3h; regioselective reaction; | 24% |
fenspiride
Conditions | Yield |
---|---|
With tritium oxide In 1-methyl-pyrrolidin-2-one at 20℃; Irradiation; |
The Fenspirid, with the CAS registry number 5053-06-5, is also known as 8-(2-Phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one. It belongs to the classification codes of Anti-Asthmatic Agents; Autonomic Agents; Bronchodilator Agents; Drug / Therapeutic Agent; Peripheral Nervous System Agents; Respiratory System Agents. Its EINECS registry number is 225-751-3. This chemical's molecular formula is C15H20N2O2 and molecular weight is 260.34. What's more, its IUPAC name is called 8-(2-Phenylethyl)-4-oxa-2,8-diazaspiro[4.5]decan-3-one. Fenspirid is a spiro compound used as a drug in the treatment of certain respiratory diseases.
Physical properties about Fenspirid are: (1)ACD/LogP: 2.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.47; (4)ACD/LogD (pH 7.4): 0.59; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 6.23; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 32.78 Å2; (13)Index of Refraction: 1.591; (14)Molar Refractivity: 73.74 cm3; (15)Molar Volume: 218 cm3; (16)Surface Tension: 50.6 dyne/cm; (17)Density: 1.19 g/cm3; (18)Flash Point: 240.6 °C; (19)Enthalpy of Vaporization: 73.76 kJ/mol; (20)Boiling Point: 474.3 °C at 760 mmHg; (21)Vapour Pressure: 3.67E-09 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C3OC1(CCN(CC1)CCc2ccccc2)CN3
(2) InChI: InChI=1S/C15H20N2O2/c18-14-16-12-15(19-14)7-10-17(11-8-15)9-6-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,16,18)
(3) InChIKey: FVNFBBAOMBJTST-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
guinea pig | LD50 | intraperitoneal | 210mg/kg (210mg/kg) | BRAIN AND COVERINGS: RECORDINGS FROM SPECIFIC AREAS OF CNS BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 193, Pg. 111, 1971. |
guinea pig | LD50 | oral | 260mg/kg (260mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 193, Pg. 111, 1971. |
mouse | LD50 | intraperitoneal | 230mg/kg (230mg/kg) | Chimica Therapeutica. Vol. 4, Pg. 185, 1969. | |
mouse | LD50 | intravenous | 106mg/kg (106mg/kg) | BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION BEHAVIORAL: MUSCLE WEAKNESS | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 193, Pg. 111, 1971. |
mouse | LD50 | oral | 250mg/kg (250mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: MUSCLE WEAKNESS LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 193, Pg. 111, 1971. |
rat | LD50 | intravenous | 122mg/kg (122mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 193, Pg. 111, 1971. |
rat | LD50 | oral | 980mg/kg (980mg/kg) | BRAIN AND COVERINGS: RECORDINGS FROM SPECIFIC AREAS OF CNS BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 193, Pg. 111, 1971. |