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Terfenadine
CAS: 50679-08-8 | C32H41NO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
50679-08-8
Molecular Formula:
C32H41NO2
Molecular Mass:
471.69 g/mol
Names and Synonyms:
Terfenadine
1-Piperidinebutanol, α-[4-(1,1-dimethylethyl)phenyl]-4-(hydroxydiphenylmethyl)-
α-[4-(1,1-Dimethylethyl)phenyl]-4-(hydroxydiphenylmethyl)-1-piperidinebutanol
α-(p-tert-Butylphenyl)-4-(α-hydroxy-α-phenylbenzyl)-1-piperidinebutanol
Terfenadine
Teldane
Seldane
dl-Terfenadine
(±)-Terfenadine
Racemic terfenadine
Histadin
Triludan
NSC 665802
MDL 9918
Nebralin
Cyater
Allerplus
Terdin
Ternadin
Terfex
Teldanex
Histafen
Terfinax
1-(4-tert-Butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-ol
Identifiers:
SMILES:
CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChI:
InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3
Key Properties
Melting Point
146.5-148.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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 |
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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 | 471.69 g/mol | CAS Common Chemistry |
| 471.6850000000001 g/mol | RDKit | |
| 471.31372955200004 g/mol | RDKit | |
| Canonical SMILES | OC(C1=CC=C(C=C1)C(C)(C)C)CCCN2CCC(CC2)C(O)(C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GUGOEEXESWIERI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146.5-148.5 °C | CAS Common Chemistry |
| Name | Terfenadine | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 43.7 Ų | RDKit |
| LogP | 6.445800000000008 | RDKit |
| Molar Refractivity | 144.38259999999983 | RDKit |
