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Molecule
Aripiprazole
CAS: 129722-12-9 · C23H27Cl2N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 129722-12-9
- Molecular Formula
- C23H27Cl2N3O2
- Molecular Mass
- 448.39 g/mol
Identifiers
CAS Registry Number
129722-12-9
SMILES
OC1=Nc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc2CC1
InChI Key
CEUORZQYGODEFX-UHFFFAOYSA-N
InChI
InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
Names and Synonyms
- Aripiprazole Synonym
- 2(1H)-Quinolinone, 7-[4-[4-(2,3-dichlorophenyl)-1-piperazinyl]butoxy]-3,4-dihydro- Synonym
- 7-[4-[4-(2,3-Dichlorophenyl)-1-piperazinyl]butoxy]-3,4-dihydro-2(1H)-quinolinone Synonym
- OPC 14597 Synonym
- Aripiprazole Synonym
- OPC 31 Synonym
- 7-[4-[4-(2,3-Dichlorophenyl)-1-piperazinyl]butoxy]-3,4-dihydrocarbostyril Synonym
- Abilitat Synonym
- Abilify Synonym
- Arpizol Synonym
- Asprito Synonym
- Pripiprazole Synonym
- Aripiperazole Synonym
- Aripirazole Synonym
- Aripiprazol Synonym
- Aristab Synonym
- Biopiprazole Synonym
- AZ 1 Synonym
- AZ 2 Synonym
- AZ 3 Synonym
- AZ 4 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 448.39 g/mol | CAS Common Chemistry |
| 448.3940000000003 g/mol | RDKit | |
| 448.394 g/mol | RDKit | |
| 448.388 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC2=CC(OCCCCN3CCN(C=4C=CC=C(Cl)C4Cl)CC3)=CC=C2CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29) | CAS Common Chemistry |
| InChI Key | InChIKey=CEUORZQYGODEFX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109-111 °C @ Solvent: Methanol, Chloroform | CAS Common Chemistry |
| Name | Aripiprazole | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.30000000000001 Ų | RDKit |
| 48.3 Ų | RDKit | |
| 47.84 Ų | chempirical lib | |
| LogP | 5.508800000000005 | RDKit |
| 5.5088 | RDKit | |
| 5.27 | chempirical lib | |
| Molar Refractivity | 124.33080000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4348 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 447.14803246400004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
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 = 448.39 g/mol. Edit any field — others recompute live.
