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Molecule
Tirofiban Hydrochloride
CAS: 142373-60-2 · C22H37ClN2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 142373-60-2
- Molecular Formula
- C22H37ClN2O5S
- Molecular Mass
- 477.07 g/mol
Identifiers
CAS Registry Number
142373-60-2
SMILES
CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O.Cl
InChI Key
KPKFFYOMPGOQRP-BOXHHOBZSA-N
InChI
InChI=1S/C22H36N2O5S.ClH/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);1H/t21-;/m0./s1
Names and Synonyms
- Tirofiban Hydrochloride Common Name
- L-Tyrosine, N-(butylsulfonyl)-O-[4-(4-piperidinyl)butyl]-, hydrochloride (1:1) Synonym
- L-Tyrosine, N-(butylsulfonyl)-O-[4-(4-piperidinyl)butyl]-, monohydrochloride Synonym
- MK 383 Synonym
- N-(Butylsulfonyl)-O-[4-(4-piperidinyl)butyl]-L-tyrosine hydrochloride Synonym
- Tirofiban hydrochloride Synonym
- L 700462 Synonym
- Aggrastat Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 477.07 g/mol | CAS Common Chemistry |
| 477.0670000000003 g/mol | RDKit | |
| 477.067 g/mol | RDKit | |
| 477.057 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)C(NS(=O)(=O)CCCC)CC1=CC=C(OCCCCC2CCNCC2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C22H36N2O5S.ClH/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);1H/t21-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KPKFFYOMPGOQRP-BOXHHOBZSA-N | CAS Common Chemistry |
| Name | Tirofiban hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 31 | 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 | 3.3723000000000014 | RDKit |
| 3.3723 | RDKit | |
| Molar Refractivity | 125.58800000000008 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6818 | RDKit |
| 0.68 | chempirical lib | |
| Exact Mass | 476.21117096399996 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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| 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 = 477.07 g/mol. Edit any field — others recompute live.
