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Molecule
Tirofiban
CAS: 144494-65-5 · C22H36N2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 144494-65-5
- Molecular Formula
- C22H36N2O5S
- Molecular Mass
- 440.61 g/mol
Identifiers
CAS Registry Number
144494-65-5
SMILES
CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
InChI Key
COKMIXFXJJXBQG-NRFANRHFSA-N
InChI
InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1
Names and Synonyms
- Tirofiban Common Name
- L-Tyrosine, N-(butylsulfonyl)-O-[4-(4-piperidinyl)butyl]- Synonym
- N-(Butylsulfonyl)-O-[4-(4-piperidinyl)butyl]-L-tyrosine Synonym
- Tirofiban Synonym
- Aggrestat Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 440.61 g/mol | CAS Common Chemistry |
| 440.6060000000003 g/mol | RDKit | |
| 440.606 g/mol | RDKit | |
| 440.599 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(NS(=O)(=O)CCCC)CC1=CC=C(OCCCCC2CCNCC2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=COKMIXFXJJXBQG-NRFANRHFSA-N | CAS Common Chemistry |
| Melting Point | 223-225 °C | CAS Common Chemistry |
| Name | Tirofiban | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 104.73 Ų | RDKit |
| LogP | 2.9505 | RDKit |
| Molar Refractivity | 118.34000000000009 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6818 | RDKit |
| 0.68 | chempirical lib | |
| Exact Mass | 440.23449325199994 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.
External Resources
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MW = 440.61 g/mol. Edit any field — others recompute live.
