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Fexofenadine Hydrochloride
CAS: 153439-40-8 | C32H40ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
153439-40-8
Molecular Formula:
C32H40ClNO4
Molecular Mass:
538.13 g/mol
Names and Synonyms:
Fexofenadine Hydrochloride
Benzeneacetic acid, 4-[1-hydroxy-4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]butyl]-α,α-dimethyl-, hydrochloride (1:1)
Benzeneacetic acid, 4-[1-hydroxy-4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]butyl]-α,α-dimethyl-, hydrochloride
MDL 16455A
Fexofenadine hydrochloride
Allegra
Telfast
Telfast BD
Alernex
Fexo
Fexofen
Feksine
Fexadyne
Vivafeks
Fastofen
Fexodine
Rapido
2-(4-[1-Hydroxy-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butyl]phenyl)-2-methylpropanoic acid hydrochloride
Identifiers:
SMILES:
CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.Cl
InChI:
InChI=1S/C32H39NO4.ClH/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);1H
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 | 538.13 g/mol | CAS Common Chemistry |
| 538.1280000000002 g/mol | RDKit | |
| 537.26458644 g/mol | RDKit | |
| Canonical SMILES | Cl.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.ClH/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);1H | CAS Common Chemistry |
| InChI Key | InChIKey=RRJFVPUCXDGFJB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Fexofenadine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 38 | 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 | 5.932300000000009 | RDKit |
| Molar Refractivity | 153.59239999999974 | RDKit |
