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BAY 58-2667 hydrochloride - ≥98%(HPLC), high purity , CAS No.646995-35-9
Potent soluble guanylyl cyclase (sGC) activator
Basic Description
Synonyms
Cinaciguat hydrochloride | 4-[[(4-Carboxybutyl)[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid hydrochloride
Specifications & Purity
≥98%(HPLC)
Biochemical and Physiological Mechanisms
Potent soluble guanylyl cyclase (sGC) activator (EC50= 6.4 nM). Binds heme-free sGC. Exhibits antihypertensive effectsin vivo.
Storage Temp
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Stilbenes
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Stilbenes
Alternative Parents
Benzoic acids Phenethylamines Benzoyl derivatives Benzylamines Phenylmethylamines Phenol ethers Phenoxy compounds Aralkylamines Alkyl aryl ethers Amino acids Trialkylamines Carboxylic acids Monocarboxylic acids and derivatives Hydrochlorides Hydrocarbon derivatives Carbonyl compounds Organic oxides
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Stilbene - Benzoic acid or derivatives - Benzoic acid - Phenethylamine - Phenoxy compound - Benzoyl - Benzylamine - Phenol ether - Phenylmethylamine - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Amino acid or derivatives - Amino acid - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Amine - Carbonyl group - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Hydrochloride - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
External Descriptors
Not available
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
4-[[4-carboxybutyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride
INCHI
InChI=1S/C36H39NO5.ClH/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28;/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41);1H
InChIKey
LLHMBJOVHATVSP-UHFFFAOYSA-N
Smiles
C1=CC=C(C=C1)CCC2=CC=C(C=C2)COC3=CC=CC=C3CCN(CCCCC(=O)O)CC4=CC=C(C=C4)C(=O)O.Cl
Isomeric SMILES
C1=CC=C(C=C1)CCC2=CC=C(C=C2)COC3=CC=CC=C3CCN(CCCCC(=O)O)CC4=CC=C(C=C4)C(=O)O.Cl
Molecular Weight
602.16
Reaxy-Rn
12305224
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12305224&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Solvent:DMSO, Max Conc. mg/mL: 60.22, Max Conc. mM: 100
Molecular Weight
602.200 g/mol
XLogP3
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
17
Exact Mass
601.26 Da
Monoisotopic Mass
601.26 Da
Topological Polar Surface Area
87.100 Ų
Heavy Atom Count
43
Formal Charge
0
Complexity
767.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
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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