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Molecule
Tamsulosin Hydrochloride
CAS: 106463-17-6 · C20H29ClN2O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 106463-17-6
- Molecular Formula
- C20H29ClN2O5S
- Molecular Mass
- 444.98 g/mol
Identifiers
CAS Registry Number
106463-17-6
SMILES
CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1.Cl
InChI Key
ZZIZZTHXZRDOFM-XFULWGLBSA-N
InChI
InChI=1S/C20H28N2O5S.ClH/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24;/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24);1H/t15-;/m1./s1
Names and Synonyms
- Tamsulosin Hydrochloride Synonym
- Benzenesulfonamide, 5-[(2R)-2-[[2-(2-ethoxyphenoxy)ethyl]amino]propyl]-2-methoxy-, hydrochloride (1:1) Synonym
- Benzenesulfonamide, 5-[2-[[2-(2-ethoxyphenoxy)ethyl]amino]propyl]-2-methoxy-, monohydrochloride, (R)- Synonym
- Benzenesulfonamide, 5-[(2R)-2-[[2-(2-ethoxyphenoxy)ethyl]amino]propyl]-2-methoxy-, monohydrochloride Synonym
- (-)-YM 12617 Synonym
- (-)-LY 253352 Synonym
- YM 617 Synonym
- YM 12617-1 Synonym
- (R)-(-)-YM 12617 Synonym
- Harnal Synonym
- Tamsulosin hydrochloride Synonym
- LY 253351 Synonym
- Omnic Synonym
- Omic Synonym
- Flomax Synonym
- Yutanal Synonym
- URIMAX Synonym
- Dynapress Synonym
- URIPRO Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 444.98 g/mol | CAS Common Chemistry |
| 444.98100000000005 g/mol | RDKit | |
| 444.981 g/mol | RDKit | |
| 444.971 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=S(=O)(N)C1=CC(=CC=C1OC)CC(NCCOC=2C=CC=CC2OCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H28N2O5S.ClH/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24;/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24);1H/t15-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZZIZZTHXZRDOFM-XFULWGLBSA-N | CAS Common Chemistry |
| Melting Point | 228-230 °C | CAS Common Chemistry |
| Name | Tamsulosin hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 99.88 Ų | RDKit |
| LogP | 2.762700000000001 | RDKit |
| 2.7627 | RDKit | |
| Molar Refractivity | 115.88990000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 444.14857070799997 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 |
|---|
200 ppm
180
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20
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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 = 444.98 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H29ClN2O5S.
