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Levobunolol
CAS: 47141-42-4 | C17H25NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
47141-42-4
Molecular Formula:
C17H25NO3
Molecular Mass:
291.39 g/mol
Names and Synonyms:
Levobunolol
1(2H)-Naphthalenone, 5-[(2S)-3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-3,4-dihydro-
1(2H)-Naphthalenone, 5-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-3,4-dihydro-, (S)-
5-[(2S)-3-[(1,1-Dimethylethyl)amino]-2-hydroxypropoxy]-3,4-dihydro-1(2H)-naphthalenone
l-Bunolol
Levobunolol
(-)-Bunolol
W 6421A
Bunolgan
(S)-5-(3-(tert-Butylamino)-2-hydroxypropoxy)-3,4-dihydronaphthalen-1(2H)-one
Identifiers:
SMILES:
CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O
InChI:
InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1
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 | 291.39 g/mol | CAS Common Chemistry |
| 291.391 g/mol | RDKit | |
| 291.18344366 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=C(OCC(O)CNC(C)(C)C)C2CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IXHBTMCLRNMKHZ-LBPRGKRZSA-N | CAS Common Chemistry |
| Name | Levobunolol | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.559999999999995 Ų | RDKit |
| LogP | 2.3334 | RDKit |
| Molar Refractivity | 82.96800000000003 | RDKit |
