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Molecule
Diltiazem Hydrochloride
CAS: 33286-22-5 · C22H27ClN2O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33286-22-5
- Molecular Formula
- C22H27ClN2O4S
- Molecular Mass
- 450.99 g/mol
Identifiers
CAS Registry Number
33286-22-5
SMILES
COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.Cl
InChI Key
HDRXZJPWHTXQRI-BHDTVMLSSA-N
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
Names and Synonyms
- Diltiazem Hydrochloride Common Name
- 1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-, hydrochloride (1:1), (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)-, monohydrochloride, (2S,3S)- Synonym
- CRD 401 Synonym
- d-cis-3-Acetoxy-2,3-dihydro-5-[2-(dimethylamino)ethyl]-2-(p-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one hydrochloride Synonym
- Diltiazem hydrochloride Synonym
- Herbesser Synonym
- Tildiem Synonym
- Masdil Synonym
- (+)-Diltiazem hydrochloride Synonym
- Cardizem Synonym
- Blocalcin 60 Synonym
- (S,S)-Diltiazem hydrochloride Synonym
- Tiazac Synonym
- Kardil Synonym
- Cardizem CD Synonym
- Cardizem SR Synonym
- Dilacor XR Synonym
- Dilacor Synonym
- Bruzem Synonym
- Anginyl Synonym
- Diladel Synonym
- Dilpral Synonym
- Dilrene Synonym
- RG 83606 Synonym
- Angizem Synonym
- Deltazen Synonym
- Adizem Synonym
- d-cis-Diltiazem hydrochloride Synonym
- Altiazem Synonym
- Dilzene Synonym
- Citizem Synonym
- Calcicard Synonym
- Cormax Synonym
- Britiazim Synonym
- Dilcardia Synonym
- Dilgard Synonym
- Kaizem Synonym
- Angipress Synonym
- Dicard Synonym
- (2S,3S)-(+)-cis-Diltiazem hydrochloride Synonym
- Bi-Teldiem Synonym
- Dilzacard Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 450.99 g/mol | CAS Common Chemistry |
| 450.9880000000001 g/mol | RDKit | |
| 450.988 g/mol | RDKit | |
| 452.871 g/mol | chempirical lib | |
| 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 |
| 59.08 Ų | RDKit | |
| 58.62 Ų | chempirical lib | |
| LogP | 3.7903000000000024 | RDKit |
| 3.7903 | RDKit | |
| Molar Refractivity | 121.74300000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| Exact Mass | 450.13800602399994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 450.99 g/mol; density = 1.300 g/mL. Edit any field — others recompute live.
