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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
Names and Synonyms:
Betaxolol
2-Propanol, 1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-[(1-methylethyl)amino]-
1-[4-[2-(Cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
1-[4-[2-(Cyclopropylmethoxy)ethyl]phenoxy]-3-[(1-methylethyl)amino]-2-propanol
Betaxolol
1-Isopropylamino-3-[4-(2-cyclopropylmethoxy-ethyl)phenoxy]-2-propanol
Betoptic S
(±)-Betaxolol
InOrpha
Identifiers:
SMILES:
CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1
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
Key Properties
Melting Point
70-72 °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 | 307.43 g/mol | CAS Common Chemistry |
| 307.434 g/mol | RDKit | |
| 307.214743788 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 |
| Molar Refractivity | 88.32950000000005 | RDKit |
