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Molecule
Bisoprolol
CAS: 66722-44-9 · C18H31NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 66722-44-9
- Molecular Formula
- C18H31NO4
- Molecular Mass
- 325.45 g/mol
Identifiers
CAS Registry Number
66722-44-9
SMILES
CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1
InChI Key
VHYCDWMUTMEGQY-UHFFFAOYSA-N
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
Names and Synonyms
- Bisoprolol Synonym
- 2-Propanol, 1-[4-[[2-(1-methylethoxy)ethoxy]methyl]phenoxy]-3-[(1-methylethyl)amino]- Synonym
- 1-[4-[[2-(1-Methylethoxy)ethoxy]methyl]phenoxy]-3-[(1-methylethyl)amino]-2-propanol Synonym
- 1-(p-2-Isopropoxyethoxymethylphenoxy)-3-isopropylaminopropan-2-ol Synonym
- Bisoprolol Synonym
- (±)-Bisoprolol Synonym
- Racemic Bisoprolol Synonym
- Konkor Synonym
- Cardensiel Synonym
- TY 0201 Synonym
- 1-(Propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol Synonym
- 1-[4-(2-Isopropoxy-ethoxymethyl)-phenoxy]-3-isopropylamino-propan-2-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 325.45 g/mol | CAS Common Chemistry |
| 325.449 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 325.225308472 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 |
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200 ppm
180
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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 = 325.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H31NO4.
