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Diltiazem Hydrochloride
CAS: 33286-22-5 | C22H27ClN2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33286-22-5
Molecular Formula:
C22H27ClN2O4S
Molecular Weight:
450.9880000000001 g/mol
Names and Synonyms:
Diltiazem Hydrochloride
Common Name
Dilzacard
Synonym
Bi-Teldiem
Synonym
(2S,3S)-(+)-cis-Diltiazem hydrochloride
Synonym
Dicard
Synonym
Angipress
Synonym
Kaizem
Synonym
Dilgard
Synonym
Dilcardia
Synonym
Britiazim
Synonym
Cormax
Synonym
Calcicard
Synonym
Citizem
Synonym
Dilzene
Synonym
Altiazem
Synonym
d-cis-Diltiazem hydrochloride
Synonym
Adizem
Synonym
Deltazen
Synonym
Angizem
Synonym
RG 83606
Synonym
Dilrene
Synonym
Dilpral
Synonym
Diladel
Synonym
Anginyl
Synonym
Bruzem
Synonym
Dilacor
Synonym
Dilacor XR
Synonym
Cardizem SR
Synonym
Cardizem CD
Synonym
Kardil
Synonym
Tiazac
Synonym
(S,S)-Diltiazem hydrochloride
Synonym
Blocalcin 60
Synonym
Cardizem
Synonym
(+)-Diltiazem hydrochloride
Synonym
Masdil
Synonym
Tildiem
Synonym
Herbesser
Synonym
Diltiazem hydrochloride
Synonym
d-cis-3-Acetoxy-2,3-dihydro-5-[2-(dimethylamino)ethyl]-2-(p-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one hydrochloride
Synonym
CRD 401
Synonym
1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-, monohydrochloride, (2S,3S)-
Synonym
1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-, monohydrochloride, (2S-cis)-
Synonym
1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-, hydrochloride (1:1), (2S,3S)-
Synonym
Identifiers:
SMILES:
COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.Cl
InChI:
InChI=1S/C22H26N2O4S.ClH/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;1H/t20-,21+;/m1./s1
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 450.9880000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 450.13800602399994 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 30 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 6 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 6 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 59.080000000000005 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 3.7903000000000024 | RDKit |
| cas-melting-point | 207.5-212 °C None | Legacy Database |
| molecular_mass | 450.99 g/mol | Legacy Database |
| density | 1.30 g/cm³ | Legacy Database |
| cas-canonical-smile | Cl.O=C(OC1C(=O)N(C=2C=CC=CC2SC1C3=CC=C(OC)C=C3)CCN(C)C)C None | Legacy Database |
| cas-density | 1.30 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C22H26N2O4S.ClH/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;1H/t20-,21+;/m1./s1 None | Legacy Database |
| cas-inchi-key | InChIKey=HDRXZJPWHTXQRI-BHDTVMLSSA-N None | Legacy Database |
| cas-name | Diltiazem hydrochloride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 121.74300000000004 | RDKit |