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Molecule
Bisoprolol Fumarate
CAS: 104344-23-2 · C22H35NO8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104344-23-2
- Molecular Formula
- C22H35NO8
- Molecular Mass
- 441.52 g/mol
Identifiers
CAS Registry Number
104344-23-2
SMILES
CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.O=C(O)/C=C/C(=O)O
InChI Key
RZPZLFIUFMNCLY-WLHGVMLRSA-N
InChI
InChI=1S/C18H31NO4.C4H4O4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4;5-3(6)1-2-4(7)8/h5-8,14-15,17,19-20H,9-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
Names and Synonyms
- Bisoprolol Fumarate Common Name
- 2-Propanol, 1-[4-[[2-(1-methylethoxy)ethoxy]methyl]phenoxy]-3-[(1-methylethyl)amino]-, (2E)-2-butenedioate (2:1) Synonym
- 2-Propanol, 1-[4-[[2-(1-methylethoxy)ethoxy]methyl]phenoxy]-3-[(1-methylethyl)amino]-, (±)-, (E)-2-butenedioate (2:1) (salt) Synonym
- 2-Propanol, 1-[4-[[2-(1-methylethoxy)ethoxy]methyl]phenoxy]-3-[(1-methylethyl)amino]-, (E)-2-butenedioate (2:1) (salt) Synonym
- 2-Propanol, 1-[4-[[2-(1-methylethoxy)ethoxy]methyl]phenoxy]-3-[(1-methylethyl)amino]-, (2E)-2-butenedioate (2:1) (salt) Synonym
- Bisoprolol fumarate Synonym
- EMD 33512 Synonym
- Concor Synonym
- Bisoprolol hemifumarate Synonym
- Zebeta Synonym
- Eurtadal Synonym
- Monocor Synonym
- Detensiel Synonym
- Emvoncor Synonym
- Soprol Synonym
- Isoten Synonym
- Emcor Synonym
- Maintate Synonym
- 1-(4-((2-Isopropoxyethoxy)methyl)phenoxy)-3-(isopropylamino)propan-2-ol hemifumarate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 441.52 g/mol | CAS Common Chemistry |
| 441.52100000000013 g/mol | RDKit | |
| 441.521 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC(=O)O.OC(COC1=CC=C(C=C1)COCCOC(C)C)CNC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H31NO4.C4H4O4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4;5-3(6)1-2-4(7)8/h5-8,14-15,17,19-20H,9-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+ | CAS Common Chemistry |
| InChI Key | InChIKey=RZPZLFIUFMNCLY-WLHGVMLRSA-N | CAS Common Chemistry |
| Melting Point | 100 °C | CAS Common Chemistry |
| Name | Bisoprolol fumarate | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 134.55 Ų | RDKit |
| LogP | 2.077699999999999 | RDKit |
| 2.0777 | RDKit | |
| Molar Refractivity | 116.2381000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5455 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 441.2362670799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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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.
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MW = 441.52 g/mol. Edit any field — others recompute live.
