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Molecule
Tirofiban Hydrochloride Monohydrate
CAS: 150915-40-5 · C22H39ClN2O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 150915-40-5
- Molecular Formula
- C22H39ClN2O6S
- Molecular Mass
- 495.08 g/mol
Identifiers
CAS Registry Number
150915-40-5
SMILES
CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O.Cl.O
InChI Key
HWAAPJPFZPHHBC-FGJQBABTSA-N
InChI
InChI=1S/C22H36N2O5S.ClH.H2O/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;1H2/t21-;;/m0../s1
Names and Synonyms
- Tirofiban Hydrochloride Monohydrate Common Name
- L-Tyrosine, N-(butylsulfonyl)-O-[4-(4-piperidinyl)butyl]-, hydrochloride, hydrate (1:1:1) Synonym
- L-Tyrosine, N-(butylsulfonyl)-O-[4-(4-piperidinyl)butyl]-, monohydrochloride, monohydrate Synonym
- Tirofiban hydrochloride monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 495.08 g/mol | CAS Common Chemistry |
| 495.08200000000033 g/mol | RDKit | |
| 495.082 g/mol | RDKit | |
| 495.072 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)C(NS(=O)(=O)CCCC)CC1=CC=C(OCCCCC2CCNCC2)C=C1.O | CAS Common Chemistry |
| InChI | InChI=1S/C22H36N2O5S.ClH.H2O/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;1H2/t21-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HWAAPJPFZPHHBC-FGJQBABTSA-N | CAS Common Chemistry |
| Melting Point | 131-132 °C | CAS Common Chemistry |
| Name | Tirofiban hydrochloride monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 136.23000000000002 Ų | RDKit |
| 136.23 Ų | RDKit | |
| 145.96 Ų | chempirical lib | |
| LogP | 2.5476000000000005 | RDKit |
| 2.5476 | RDKit | |
| Molar Refractivity | 129.20180000000008 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6818 | RDKit |
| 0.68 | chempirical lib | |
| Exact Mass | 494.22173564799994 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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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 = 495.08 g/mol. Edit any field — others recompute live.
