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Diltiazem
CAS: 42399-41-7 | C22H26N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
42399-41-7
Molecular Formula:
C22H26N2O4S
Molecular Mass:
414.53 g/mol
Names and Synonyms:
Diltiazem
1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-, (2S,3S)-
1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-, (2S-cis)-
(2S,3S)-3-(Acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one
Diltiazem
d-cis-Diltiazem
(+)-cis-Diltiazem
(+)-Diltiazem
d-Diltiazem
Dilzem
Coras
Adizem XL
Cartia XT
Balcor
Dilzem retard
Diltia XT
Identifiers:
SMILES:
COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
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/t20-,21+/m1/s1
Key Properties
Melting Point
212 °C (decomp)
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 |
|---|
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 | 414.53 g/mol | CAS Common Chemistry |
| 414.52700000000016 g/mol | RDKit | |
| 414.1613283119999 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C(=O)N(C=2C=CC=CC2SC1C3=CC=C(OC)C=C3)CCN(C)C)C | CAS Common Chemistry |
| 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/t20-,21+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HSUGRBWQSSZJOP-RTWAWAEBSA-N | CAS Common Chemistry |
| Melting Point | 212 °C (decomp) | CAS Common Chemistry |
| Name | Diltiazem | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.080000000000005 Ų | RDKit |
| LogP | 3.368500000000002 | RDKit |
| Molar Refractivity | 114.49500000000005 | RDKit |
