8-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one hydrochloride

• ChemBase ID: 130757
• Molecular Formular: C15H21ClN2O2
• Molecular Mass: 296.79244
• Monoisotopic Mass: 296.1291556
• SMILES: c1ccc(cc1)CCN1CCC2(CC1)CNC(=O)O2.Cl
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)CCc1ccccc1.Cl
• InChI: InChI=1S/C15H20N2O2.ClH/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);1H
• InChIKey: FIKFLLIUPUVONI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one hydrochloride
• IUPAC Traditional name: fenspiride hydrochloride
• Synonyms: Fenspiride HCl Fenspiride HCl; JP 428; NAT 333; NDR 5998A; Pneumorel; Tegencia; Viarespan; Fenspiride Hydrochloride; 8-(2-Phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one Hydrochloride; Decaspir; Decaspiride; Erespal; Fluiden; Fenspiride hydrochloride; 8-(2-苯乙基)-1-氧杂-3,8-二氮杂螺[4.5]癸烷-2-酮 盐酸盐; 芬司匹利 盐酸盐

Database IDs

• CAS Number: 5053-08-7; 5053-08-7,5053-06-5(freebase)
• EC Number: 225-752-9
• MDL Number: MFCD00133315
• PubChem SID: 24278436; 162225035
• PubChem CID: 68626

CALCULATED PROPERTIES

• Acid pKa: 13.288928
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5813774
• LogD (pH = 7.4): 0.025199238
• Log P: 1.604863
• Molar Refractivity: 73.7255 cm^3
• Polarizability: 28.793438 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Pale Yellow Solid; white powder
• Melting Point: 235-238°C (dec.)

Safety Information

• Storage Condition: Refrigerator
• RTECS: RO0375000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Pharmacology Properties

• Target: Others
• Gene Information: human ... ADRA1A(148), ADRA1B(147), ADRA1D(146), ADRA2A(150), ADRA2B(151), ADRA2C(152), HRH1(3269)

Product Information

• Purity: >99% (TLC)
• Grade: analytical standard, for drug analysis
• Salt Data: HCl

DETAILS

Sigma Aldrich - F6145

Biochem/physiol Actions
具有抗炎功能的支气管扩张药。通过其抗毒蕈碱作用，在接头前水平抑制黏液分泌并降低速激肽的释放。它还可以是 α 肾上腺素和 H1 组胺受体的拮抗剂

Toronto Research Chemicals - F265000

Bronchodilator with anti-inflammatory properties. Inhibits mucus secretion and reduces the release of tachykinins at a prejunctional level by its anti-muscarinic action. It also may be an antagonist at α adrenergic and H1 histamine receptors.

REFERENCES

• LeDouarec, et al.: Arzneim.-Forsch., 19, 1263 (1969)
• Lho, D., et al.: J. Anal. Toxicol., 14, 73 (1969)
• Dallakian, P., et al.: J. Anal. Toxicol., 20, 255 (1969)