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L-cis-Diltiazem - ≥97%, high purity , CAS No.42399-54-2
Selective cyclic nucleotide-gated channel blocker
Basic Description
Synonyms
SCHEMBL2365380 | ent-diltiazem hydrochloride | Q27156385 | (-)-cis-diltiazem HCl | 1,5-Benzothiazepin-4(5H)-one, 2,3-dihydro-5-(2-(dimethylamino)ethyl)-3-hydroxy-2-(p-methoxyphenyl)-, acetate (ester), monohydrochloride | CHEBI:82817 | EINECS 250-872-3 | (
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Product Description
Store at Room Temperature. The product can be stored for up to 12 months.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzothiazepines
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Benzothiazepines
Alternative Parents
Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Alkylarylthioethers Tertiary carboxylic acid amides Trialkylamines Lactams Amino acids and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Hydrochlorides Organic oxides Organopnictogen compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Benzothiazepine - Anisole - Phenol ether - Methoxybenzene - Aryl thioether - Phenoxy compound - Alkyl aryl ether - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Carboxylic acid ester - Tertiary amine - Lactam - Azacycle - Carboxylic acid derivative - Thioether - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Hydrochloride - Carbonyl group - Organic nitrogen compound - Organopnictogen compound - Amine - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as benzothiazepines. These are organic compounds containing a benzene fused to a thiazepine ring (a seven-membered ring with a nitrogen atom and a sulfur atom replacing two carbon atoms).
External Descriptors
hydrochloride
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
[(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;hydrochloride
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+;/m0./s1
InChIKey
HDRXZJPWHTXQRI-JUDYQFGCSA-N
Smiles
CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC.Cl
Isomeric SMILES
CC(=O)O[C@H]1[C@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC.Cl
Molecular Weight
414.523646
Reaxy-Rn
6889420
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6889420&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Soluble in water to 100 mM
Molecular Weight
451.000 g/mol
XLogP3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
7
Exact Mass
450.138 Da
Monoisotopic Mass
450.138 Da
Topological Polar Surface Area
84.400 Ų
Heavy Atom Count
30
Formal Charge
0
Complexity
565.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
2
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
2
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