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Bisoprolol Fumarate
CAS: 104344-23-2 | C22H35NO8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104344-23-2
Molecular Formula:
C22H35NO8
Molecular Mass:
441.52 g/mol
Names and Synonyms:
Bisoprolol Fumarate
2-Propanol, 1-[4-[[2-(1-methylethoxy)ethoxy]methyl]phenoxy]-3-[(1-methylethyl)amino]-, (2E)-2-butenedioate (2:1)
2-Propanol, 1-[4-[[2-(1-methylethoxy)ethoxy]methyl]phenoxy]-3-[(1-methylethyl)amino]-, (±)-, (E)-2-butenedioate (2:1) (salt)
2-Propanol, 1-[4-[[2-(1-methylethoxy)ethoxy]methyl]phenoxy]-3-[(1-methylethyl)amino]-, (E)-2-butenedioate (2:1) (salt)
2-Propanol, 1-[4-[[2-(1-methylethoxy)ethoxy]methyl]phenoxy]-3-[(1-methylethyl)amino]-, (2E)-2-butenedioate (2:1) (salt)
Bisoprolol fumarate
EMD 33512
Concor
Bisoprolol hemifumarate
Zebeta
Eurtadal
Monocor
Detensiel
Emvoncor
Soprol
Isoten
Emcor
Maintate
1-(4-((2-Isopropoxyethoxy)methyl)phenoxy)-3-(isopropylamino)propan-2-ol hemifumarate
Identifiers:
SMILES:
CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.O=C(O)/C=C/C(=O)O
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+
Key Properties
Melting Point
100 °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 | 441.52 g/mol | CAS Common Chemistry |
| 441.52100000000013 g/mol | RDKit | |
| 441.2362670799999 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 |
| Molar Refractivity | 116.2381000000001 | RDKit |
