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Molecule
Fenspiride Hydrochloride
CAS: 5053-08-7 · C15H21ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5053-08-7
- Molecular Formula
- C15H21ClN2O2
- Molecular Mass
- 296.80 g/mol
Identifiers
CAS Registry Number
5053-08-7
SMILES
Cl.OC1=NCC2(CCN(CCc3ccccc3)CC2)O1
InChI Key
FIKFLLIUPUVONI-UHFFFAOYSA-N
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
Names and Synonyms
- Fenspiride Hydrochloride Synonym
- 1-Oxa-3,8-diazaspiro[4.5]decan-2-one, 8-phenethyl-, monohydrochloride Synonym
- 1-Oxa-3,8-diazaspiro[4.5]decan-2-one, 8-(2-phenylethyl)-, hydrochloride (1:1) Synonym
- 1-Oxa-3,8-diazaspiro[4.5]decan-2-one, 8-(2-phenylethyl)-, monohydrochloride Synonym
- Fenspiride hydrochloride Synonym
- JP 428 Synonym
- 8-Phenethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one hydrochloride Synonym
- Decaspiride Synonym
- Fluiden Synonym
- Viarespan Synonym
- NAT 333 Synonym
- Decaspir Synonym
- Tegencia Synonym
- NDR 5998A Synonym
- Pneumorel Synonym
- Erespal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.80 g/mol | CAS Common Chemistry |
| 296.7980000000001 g/mol | RDKit | |
| 296.798 g/mol | RDKit | |
| 296.795 g/mol | chempirical lib | |
| 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 |
| 44.83 Ų | chempirical lib | |
| LogP | 2.4297000000000004 | RDKit |
| 2.4297 | RDKit | |
| Molar Refractivity | 81.81480000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 296.129155592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 296.80 g/mol. Edit any field — others recompute live.
