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Buspirone
CAS: 36505-84-7 | C21H31N5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
36505-84-7
Molecular Formula:
C21H31N5O2
Molecular Mass:
385.51 g/mol
Names and Synonyms:
Buspirone
8-[4-[4-(2-Pyrimidinyl)-1-piperazinyl]butyl]-8-azaspiro[4.5]decane-7,9-dione
8-Azaspiro[4.5]decane-7,9-dione, 8-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-
Buspirone
Buspin
Spitomin
Identifiers:
SMILES:
O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChI:
InChI=1S/C21H31N5O2/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
Key Properties
Melting Point
105-107 °C @ Solvent: Ethyl acetate
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 | 385.51 g/mol | CAS Common Chemistry |
| 385.5120000000001 g/mol | RDKit | |
| 385.24777523200004 g/mol | RDKit | |
| Canonical SMILES | O=C1N(C(=O)CC2(C1)CCCC2)CCCCN3CCN(C4=NC=CC=N4)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H31N5O2/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 | CAS Common Chemistry |
| InChI Key | InChIKey=QWCRAEMEVRGPNT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105-107 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | Buspirone | CAS Common Chemistry |
| Heavy Atom Count | 28 | 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 |
| LogP | 2.0881999999999996 | RDKit |
| Molar Refractivity | 106.77400000000006 | RDKit |
