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Molecule
Ebastine
CAS: 90729-43-4 · C32H39NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 90729-43-4
- Molecular Formula
- C32H39NO2
- Molecular Mass
- 469.67 g/mol
Identifiers
CAS Registry Number
90729-43-4
SMILES
CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChI Key
MJJALKDDGIKVBE-UHFFFAOYSA-N
InChI
InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3
Names and Synonyms
- Ebastine Synonym
- 1-Butanone, 1-[4-(1,1-dimethylethyl)phenyl]-4-[4-(diphenylmethoxy)-1-piperidinyl]- Synonym
- 1-[4-(1,1-Dimethylethyl)phenyl]-4-[4-(diphenylmethoxy)-1-piperidinyl]-1-butanone Synonym
- Ebastine Synonym
- Ebastin Synonym
- LAS-W 090 Synonym
- Ebastel Synonym
- RP 64305 Synonym
- Bastel Synonym
- Kestine Synonym
- Erostin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 469.67 g/mol | CAS Common Chemistry |
| 469.6690000000001 g/mol | RDKit | |
| 469.669 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(C=C1)C(C)(C)C)CCCN2CCC(OC(C=3C=CC=CC3)C=4C=CC=CC4)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MJJALKDDGIKVBE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ebastine | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 29.540000000000003 Ų | RDKit |
| 29.54 Ų | RDKit | |
| 29.31 Ų | chempirical lib | |
| LogP | 7.217600000000008 | RDKit |
| 7.2176 | RDKit | |
| 7.29 | chempirical lib | |
| Molar Refractivity | 143.98049999999984 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4062 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 469.29807948800004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 469.67 g/mol. Edit any field — others recompute live.
