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Fenspiride Hydrochloride
CAS: 5053-08-7 | C15H21ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5053-08-7
Molecular Formula:
C15H21ClN2O2
Molecular Mass:
296.80 g/mol
Names and Synonyms:
Fenspiride Hydrochloride
1-Oxa-3,8-diazaspiro[4.5]decan-2-one, 8-phenethyl-, monohydrochloride
1-Oxa-3,8-diazaspiro[4.5]decan-2-one, 8-(2-phenylethyl)-, hydrochloride (1:1)
1-Oxa-3,8-diazaspiro[4.5]decan-2-one, 8-(2-phenylethyl)-, monohydrochloride
Fenspiride hydrochloride
JP 428
8-Phenethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one hydrochloride
Decaspiride
Fluiden
Viarespan
NAT 333
Decaspir
Tegencia
NDR 5998A
Pneumorel
Erespal
Identifiers:
SMILES:
Cl.OC1=NCC2(CCN(CCc3ccccc3)CC2)O1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.80 g/mol | CAS Common Chemistry |
| 296.7980000000001 g/mol | RDKit | |
| 296.129155592 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C1OC2(CN1)CCN(CCC=3C=CC=CC3)CC2 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=FIKFLLIUPUVONI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Fenspiride hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 45.06 Ų | RDKit |
| LogP | 2.4297000000000004 | RDKit |
| Molar Refractivity | 81.81480000000005 | RDKit |
