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Fexofenadine
CAS: 83799-24-0 | C32H39NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
83799-24-0
Molecular Formula:
C32H39NO4
Molecular Mass:
501.67 g/mol
Names and Synonyms:
Fexofenadine
Benzeneacetic acid, 4-[1-hydroxy-4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]butyl]-α,α-dimethyl-
4-[1-Hydroxy-4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]butyl]-α,α-dimethylbenzeneacetic acid
Terfenadine acid metabolite
MDL 16455
Carboxyterfenadine
Terfenadine carboxylate
Fexofenadine
4-[4-[4-(Hydroxydiphenylmethyl)-1-piperidinyl]-1-hydroxybutyl]-α,α-dimethylphenylacetic acid
Telfast 120
Fexet
2-(4-[1-Hydroxy-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butyl]phenyl)-2-methylpropanoic acid
2-(4-[1-Hydroxy-4-[4-(hydroxy-diphenyl-methyl)-piperidin-1-yl]-butyl]-phenyl)-2-methyl-propionic acid
Identifiers:
SMILES:
CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChI:
InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)
Key Properties
Melting Point
142.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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5
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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 |
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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 | 501.67 g/mol | CAS Common Chemistry |
| 501.66700000000014 g/mol | RDKit | |
| 501.287908728 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C1=CC=C(C=C1)C(O)CCCN2CCC(CC2)C(O)(C=3C=CC=CC3)C=4C=CC=CC4)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36) | CAS Common Chemistry |
| InChI Key | InChIKey=RWTNPBWLLIMQHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 142.5 °C | CAS Common Chemistry |
| Name | Fexofenadine | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 81.0 Ų | RDKit |
| LogP | 5.510500000000006 | RDKit |
| Molar Refractivity | 146.3443999999998 | RDKit |
