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Molecule
Buspirone Hydrochloride
CAS: 33386-08-2 · C21H32ClN5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 33386-08-2
- Molecular Formula
- C21H32ClN5O2
- Molecular Mass
- 421.97 g/mol
Identifiers
CAS Registry Number
33386-08-2
SMILES
Cl.O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChI Key
RICLFGYGYQXUFH-UHFFFAOYSA-N
InChI
InChI=1S/C21H31N5O2.ClH/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20;/h5,8-9H,1-4,6-7,10-17H2;1H
Names and Synonyms
- Buspirone Hydrochloride Common Name
- Buspinol Synonym
- Buspimem Synonym
- Narol Synonym
- Ansiced Synonym
- Censpar Synonym
- Travin Synonym
- Ansial Synonym
- Buspisal Synonym
- Lucelan Synonym
- Buscalma Synonym
- Buspa Synonym
- Ansiten Synonym
- 8-Azaspiro[4.5]decane-7,9-dione, 8-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, hydrochloride (1:1) Synonym
- Busron Synonym
- 8-Azaspiro[4.5]decane-7,9-dione, 8-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, monohydrochloride Synonym
- 1,1-Cyclopentanediacetimide, N-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, monohydrochloride Synonym
- 8-[4-[4-(2-Pyrimidinyl)-1-piperazinyl]butyl]-8-azaspiro[4.5]decane-7,9-dione hydrochloride Synonym
- MJ 9022-1 Synonym
- Buspirone hydrochloride Synonym
- Buspirone monohydrochloride Synonym
- Bespar Synonym
- Buspar Synonym
- Axoren Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 421.97 g/mol | CAS Common Chemistry |
| 421.9730000000002 g/mol | RDKit | |
| 421.973 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C1N(C(=O)CC2(C1)CCCC2)CCCCN3CCN(C4=NC=CC=N4)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H31N5O2.ClH/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20;/h5,8-9H,1-4,6-7,10-17H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=RICLFGYGYQXUFH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 201.5-202.5 °C | CAS Common Chemistry |
| Name | Buspirone hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.64000000000001 Ų | RDKit |
| 69.64 Ų | RDKit | |
| 67.89 Ų | chempirical lib | |
| LogP | 2.5100000000000007 | RDKit |
| 2.51 | RDKit | |
| Molar Refractivity | 114.02200000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 421.22445294400006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 421.97 g/mol. Edit any field — others recompute live.
