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Fenspiride
CAS: 5053-06-5 | C15H20N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5053-06-5
Molecular Formula:
C15H20N2O2
Molecular Mass:
260.34 g/mol
Names and Synonyms:
Fenspiride
1-Oxa-3,8-diazaspiro[4.5]decan-2-one, 8-(2-phenylethyl)-
1-Oxa-3,8-diazaspiro[4.5]decan-2-one, 8-phenethyl-
8-(2-Phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
Fenspiride
Respiride
DESP
Identifiers:
SMILES:
OC1=NCC2(CCN(CCc3ccccc3)CC2)O1
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)
Key Properties
Boiling Point
126-127 °C @ Press: 2 Torr
CAS Common Chemistry
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 | 260.34 g/mol | CAS Common Chemistry |
| 260.337 g/mol | RDKit | |
| 260.15247788 g/mol | RDKit | |
| Boiling Point | 126-127 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1OC2(CN1)CCN(CCC=3C=CC=CC3)CC2 | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=FVNFBBAOMBJTST-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Fenspiride | CAS Common Chemistry |
| Heavy Atom Count | 19 | 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 | 2.0079 | RDKit |
| Molar Refractivity | 74.56680000000004 | RDKit |
