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Fenspirid

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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 Molecular Structure of 5053-06-5 (fenspiride) 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

Fenspirid Synthetic route

32315-10-9

bis(trichloromethyl) carbonate

23808-42-6

1-(2-phenylethyl)-4-aminomethyl-4-piperidinol

5053-06-5

fenspiride

Conditions
ConditionsYield
In dichloromethane for 2h; Ambient temperature;69%
23808-42-6

1-(2-phenylethyl)-4-aminomethyl-4-piperidinol

105-58-8

Diethyl carbonate

5053-06-5

fenspiride

Conditions
ConditionsYield
With sodium ethanolate In ethanol Heating;
39742-60-4

1-(2-phenylethyl)-4-piperidinone

5053-06-5

fenspiride

Conditions
ConditionsYield
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
156215-50-8

1-(2-phenethyl)-4-cyano-4-trimethylsilyloxypiperidine

5053-06-5

fenspiride

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: LiAlH4 / diethyl ether / 2 h
2: 69 percent / CH2Cl2 / 2 h / Ambient temperature
View Scheme
5053-06-5

fenspiride

8-Oxy-8-phenethyl-1-oxa-3,8-diaza-spiro[4.5]decan-2-one

Conditions
ConditionsYield
With perfluoro-cis-2-n-hexyl-3-n-pentyloxaziridine; HCFC-225ca,cb In dichloromethane at -60℃; for 0.333333h;94%
5053-06-5

fenspiride

C15H14(2)H6N2O2*ClH

Conditions
ConditionsYield
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%
75-24-1

trimethylaluminum

5053-06-5

fenspiride

C16H22N2O2

Conditions
ConditionsYield
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%
5053-06-5

fenspiride

C15H14(3)H6N2O2

Conditions
ConditionsYield
With tritium oxide In 1-methyl-pyrrolidin-2-one at 20℃; Irradiation;

Fenspirid Specification

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.

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