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Molecule
Betaxolol
CAS: 63659-18-7 · C18H29NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 63659-18-7
- Molecular Formula
- C18H29NO3
- Molecular Mass
- 307.43 g/mol
Identifiers
CAS Registry Number
63659-18-7
SMILES
CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1
InChI Key
NWIUTZDMDHAVTP-UHFFFAOYSA-N
InChI
InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3
Names and Synonyms
- Betaxolol Common Name
- 2-Propanol, 1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-[(1-methylethyl)amino]- Synonym
- 1-[4-[2-(Cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol Synonym
- 1-[4-[2-(Cyclopropylmethoxy)ethyl]phenoxy]-3-[(1-methylethyl)amino]-2-propanol Synonym
- Betaxolol Synonym
- 1-Isopropylamino-3-[4-(2-cyclopropylmethoxy-ethyl)phenoxy]-2-propanol Synonym
- Betoptic S Synonym
- (±)-Betaxolol Synonym
- InOrpha Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 307.43 g/mol | CAS Common Chemistry |
| 307.434 g/mol | RDKit | |
| Canonical SMILES | OC(COC1=CC=C(C=C1)CCOCC2CC2)CNC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NWIUTZDMDHAVTP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70-72 °C | CAS Common Chemistry |
| Name | Betaxolol | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.72 Ų | RDKit |
| LogP | 2.3933999999999997 | RDKit |
| 2.3934 | RDKit | |
| Molar Refractivity | 88.32950000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 307.214743788 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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.
External Resources
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MW = 307.43 g/mol. Edit any field — others recompute live.
