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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 Mass:
450.99 g/mol
Names and Synonyms:
Diltiazem Hydrochloride
1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-, hydrochloride (1:1), (2S,3S)-
1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-, monohydrochloride, (2S-cis)-
1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-, monohydrochloride, (2S,3S)-
CRD 401
d-cis-3-Acetoxy-2,3-dihydro-5-[2-(dimethylamino)ethyl]-2-(p-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one hydrochloride
Diltiazem hydrochloride
Herbesser
Tildiem
Masdil
(+)-Diltiazem hydrochloride
Cardizem
Blocalcin 60
(S,S)-Diltiazem hydrochloride
Tiazac
Kardil
Cardizem CD
Cardizem SR
Dilacor XR
Dilacor
Bruzem
Anginyl
Diladel
Dilpral
Dilrene
RG 83606
Angizem
Deltazen
Adizem
d-cis-Diltiazem hydrochloride
Altiazem
Dilzene
Citizem
Calcicard
Cormax
Britiazim
Dilcardia
Dilgard
Kaizem
Angipress
Dicard
(2S,3S)-(+)-cis-Diltiazem hydrochloride
Bi-Teldiem
Dilzacard
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
Key Properties
Melting Point
207.5-212 °C
CAS Common Chemistry
Density
1.30 g/cm³
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 | 450.99 g/mol | CAS Common Chemistry |
| 450.9880000000001 g/mol | RDKit | |
| 450.13800602399994 g/mol | RDKit | |
| Density | 1.30 g/cm³ | CAS Common Chemistry |
| 1.30 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | Cl.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.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 | CAS Common Chemistry |
| InChI Key | InChIKey=HDRXZJPWHTXQRI-BHDTVMLSSA-N | CAS Common Chemistry |
| Melting Point | 207.5-212 °C | CAS Common Chemistry |
| Name | Diltiazem hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 30 | 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 | 3.7903000000000024 | RDKit |
| Molar Refractivity | 121.74300000000004 | RDKit |
