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Bisoprolol
CAS: 66722-44-9 | C18H31NO4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
66722-44-9
Molecular Formula:
C18H31NO4
Molecular Mass:
325.45 g/mol
Names and Synonyms:
Bisoprolol
2-Propanol, 1-[4-[[2-(1-methylethoxy)ethoxy]methyl]phenoxy]-3-[(1-methylethyl)amino]-
1-[4-[[2-(1-Methylethoxy)ethoxy]methyl]phenoxy]-3-[(1-methylethyl)amino]-2-propanol
1-(p-2-Isopropoxyethoxymethylphenoxy)-3-isopropylaminopropan-2-ol
Bisoprolol
(±)-Bisoprolol
Racemic Bisoprolol
Konkor
Cardensiel
TY 0201
1-(Propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol
1-[4-(2-Isopropoxy-ethoxymethyl)-phenoxy]-3-isopropylamino-propan-2-ol
Identifiers:
SMILES:
CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1
InChI:
InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3
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 | 325.45 g/mol | CAS Common Chemistry |
| 325.449 g/mol | RDKit | |
| 325.225308472 g/mol | RDKit | |
| Canonical SMILES | OC(COC1=CC=C(C=C1)COCCOC(C)C)CNC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VHYCDWMUTMEGQY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100 °C | CAS Common Chemistry |
| Name | Bisoprolol | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 59.95 Ų | RDKit |
| LogP | 2.3659 | RDKit |
| Molar Refractivity | 91.82650000000007 | RDKit |
