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Diltiazem

CAT: 1299-RM-D202600-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-D202600-02Size:25 mg
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CAS Number
42399-41-7
Synonyms
(2S,3S) -5- (2- (dimethylamino) ethyl) -2- (4-methoxyphenyl) -4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-3-yl acetate
Molecular Formula
C22H26N2O4S
Molecular Weight
414.52
Target Alternative Name
Diltiazem
Product Name Synonym
(2S,3S) -5- (2- (dimethylamino) ethyl) -2- (4-methoxyphenyl) -4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-3-yl acetate

Chemical Information

Diltiazem

Diltiazem is a 5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate in which both stereocentres have S configuration. A calcium-channel blocker and vasodilator, it is used as the hydrochloride in the management of angina pectoris and hypertension. It has a role as a vasodilator agent, an antihypertensive agent and a calcium channel blocker. It is a conjugate base of a diltiazem(1+). It is an enantiomer of an ent-diltiazem.

CAS Number42399-41-7
PubChem CID39186
IUPAC Name[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
Molecular FormulaC22H26N2O4S
Molecular Weight414.5
XLogP3.1
Topological Polar Surface Area84.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count29
Formal Charge0
Complexity565
SMILES
CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC
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
InChIKey
HSUGRBWQSSZJOP-RTWAWAEBSA-N
Chemical Structure
2D Structure
2D structure of Diltiazem
CAS: 42399-41-7
CID: 39186
Formula: C22H26N2O4S
MW: 414.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight414.5
XLogP33.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass414.16132849
Monoisotopic Mass414.16132849
Topological Polar Surface Area84.4 Ų
Heavy Atom Count29
Formal Charge0
Complexity565
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TRC-D460628-2.5GDiltiazem
B2089-10Diltiazem HCl
CS-O-61217Diltiazem-d9
CS-O-13615Diltiazem-d4
CS-O-06546Diltiazem-d6
CS-EO-02950Diltiazem D5
TRC-D463890-25MGDiltiazem Sulfoxide
TRC-D288685-25MGDesacetyl Diltiazem
TRC-D596830-100MGDiltiazem Sulfone
MBS3604119-01Diltiazem hydrochloride

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