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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
Names and Synonyms:
Tirofiban
L-Tyrosine, N-(butylsulfonyl)-O-[4-(4-piperidinyl)butyl]-
N-(Butylsulfonyl)-O-[4-(4-piperidinyl)butyl]-L-tyrosine
Tirofiban
Aggrestat
Identifiers:
SMILES:
CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
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
Key Properties
Melting Point
223-225 °C
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 | 440.61 g/mol | CAS Common Chemistry |
| 440.6060000000003 g/mol | RDKit | |
| 440.23449325199994 g/mol | RDKit | |
| 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 | RDKit |
