- 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
- InChI Key
- GUGOEEXESWIERI-UHFFFAOYSA-N
- Formula
- C32H41NO2
- SMILES
-
CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O
)(c3ccccc3)c3ccccc3)CC2)cc1 - Molecular Weight1
- 471.67
- CAS
- 50679-08-8
- Other Names
-
- (.+/-.)-Terfenadine
- 1-Piperidinebutanol, «alpha»-[4-(1,1-dimethylethyl)phenyl]-4-(hydroxydiphenylmethyl)-
- 1-Piperidinebutanol, «alpha»-[4-(1,1-dimethylethyl)phenyl]-4-(hydroxydiphenylmethyl)-
- Aldaban
- Allerplus
- Cyater
- MDL-9918
- Nebralin
- RMI 9918
- Seldane
- Teldane
- Teldanex
- Terdin
- Terfex
- Ternadin
- Triludan
- «alpha»-(4-(1,1-Dimethylethyl)phenyl)-4-(hydroxydiphenylmethyl)-1-piperidinebutanol
- «alpha»-(p-tert-Butylphenyl)-4-(hydroxydiphenylmethyl)-1-piperidinebutanol
- «alpha»-[4-(1,1-dimethylethyl)phenyl]-4-(hydroxydiphenylmethyl)-1-piperidinebutanol (terfenadine)
- «alpha»-(4-(1,1-Dimethylethyl)phenyl)-4-(hydroxydiphenylmethyl)-1-piperidinebutanol
- «alpha»-(p-tert-Butylphenyl)-4-(hydroxydiphenylmethyl)-1-piperidinebutanol
- «alpha»-[4-(1,1-dimethylethyl)phenyl]-4-(hydroxydiphenylmethyl)-1-piperidinebutanol (terfenadine)
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 1.0965 | Relay (1.0) Calculated Property | |
| ΔfG° | 286.40 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -154.78 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 174.74 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.59 | eV | Relay (1.0) Calculated Property |
| log10WS | [-7.74; -4.87] |
|
|
| log10WS | -4.87 | Aq. Solubility Prediction | |
| log10WS | -7.74 | Aq. Solubility Prediction | |
| logPoct/wat | 6.446 | Crippen Calculated Property | |
| McVol | 401.320 | ml/mol | McGowan Calculated Property |
| Pc | 510.31 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 751.13 | K | Relay (1.0) Calculated Property |
| Tc | 1108.49 | K | Relay (1.0) Calculated Property |
| Tfus | [420.40; 420.40] | K |
|
| Tfus | 420.40 | K | Aq. Solubility Prediction |
| Tfus | 420.40 | K | Aq. Solubility Prediction |
| Vc | 1.446 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | 58.10 | kJ/mol | 422.80 | NIST |
Similar Compounds
Find more compounds similar to Terfenadine.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Aqueous Solubility Prediction Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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