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Molecule
Cilostazol
CAS: 73963-72-1 · C20H27N5O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 73963-72-1
- Molecular Formula
- C20H27N5O2
- Molecular Mass
- 369.47 g/mol
Identifiers
CAS Registry Number
73963-72-1
SMILES
O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
InChI Key
RRGUKTPIGVIEKM-UHFFFAOYSA-N
InChI
InChI=1S/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26)
Names and Synonyms
- Cilostazol Synonym
- 2(1H)-Quinolinone, 6-[4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy]-3,4-dihydro- Synonym
- 6-[4-(1-Cyclohexyl-1H-tetrazol-5-yl)butoxy]-3,4-dihydro-2(1H)-quinolinone Synonym
- Cilostazol Synonym
- Cilostazole Synonym
- Pletaal Synonym
- OPC 21 Synonym
- OPC 13013 Synonym
- Pletal Synonym
- 6-[4-(1-Cyclohexyl-1,2,3,4-tetrazol-5-yl)butoxy]-3,4-dihydrocarbostyril Synonym
- 6-[4-(1-Cyclohexyl-1H-tetrazol-5-yl)butoxy]-3,4-dihydroquinolin-2(1H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 369.47 g/mol | CAS Common Chemistry |
| 369.4690000000002 g/mol | RDKit | |
| 369.469 g/mol | RDKit | |
| Canonical SMILES | O=C1NC2=CC=C(OCCCCC3=NN=NN3C4CCCCC4)C=C2CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26) | CAS Common Chemistry |
| InChI Key | InChIKey=RRGUKTPIGVIEKM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160 °C | CAS Common Chemistry |
| Name | Cilostazol | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 81.93 Ų | RDKit |
| 78.42 Ų | chempirical lib | |
| LogP | 3.4647000000000014 | RDKit |
| 3.4647 | RDKit | |
| Molar Refractivity | 101.76470000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 369.21647510400004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
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MW = 369.47 g/mol. Edit any field — others recompute live.
