- InChI
- InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3
- InChI Key
- HSUGRBWQSSZJOP-UHFFFAOYSA-N
- Formula
- C22H26N2O4S
- SMILES
-
COc1ccc(C2Sc3ccccc3N(CCN(C)C)C
(=O)C2OC(C)=O)cc1 - Molecular Weight1
- 414.52
- CAS
- 42399-41-7
- Other Names
-
- Dilacor XR
- Cardizem
- 1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-, (2S-cis)-
- (+)-5-[2-(Dimethylamino)ethyl]-cis-2,3-dihydro-3-hydroxy-2-(p-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one acetate (ester)
- Tiazac
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (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).
- Inp : Non-polar retention indices.
- 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 | 0.8005 | Relay (1.0) Calculated Property | |
| ΔfG° | -37.39 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -458.55 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 131.89 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.68 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.27 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.369 | Crippen Calculated Property | |
| McVol | 313.650 | ml/mol | McGowan Calculated Property |
| Pc | 1204.78 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2927.00; 2960.00] |
|
|
| Inp | 2960.00 | NIST | |
| Inp | 2927.00 | NIST | |
| Inp | 2960.00 | NIST | |
| Inp | 2927.00 | NIST | |
| Tboil | 727.99 | K | Relay (1.0) Calculated Property |
| Tc | 1010.68 | K | Relay (1.0) Calculated Property |
| Tfus | 420.10 | K | Relay (1.0) Calculated Property |
| Vc | 1.095 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Diltiazem.
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
- Crippen Method
- McGowan Method
- NIST Webbook
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