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Pitofenone Hydrochloride , CAS No.1248-42-6
a chemical which in combination with Fenpiverinium and Diclofenac shows anti-spasmodic activity
Basic Description
Synonyms
Methyl 2-(4-(2-piperidinoethoxy)benzoyl)benzoate hydrochloride | AKOS037515594 | CAS-1248-42-6 | Baralgin | HY-110389 | EINECS 214-999-8 | NCGC00164586-01 | BS-14806 | Bulgarketone | FT-0673951 | methyl 2-[4-(2-piperidin-1-ylethoxy)benzoyl]benzoate;hydroc
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.
Product Description
Pitofenone Hydrochloride is a chemical which in combination with Fenpiverinium and Diclofenac shows anti-spasmodic activity.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzophenones
Intermediate Tree Nodes
Not available
Direct Parent
Benzophenones
Alternative Parents
Aryl-phenylketones Diphenylmethanes Benzoic acid esters Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Piperidines Methyl esters Trialkylamines Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Hydrocarbon derivatives Hydrochlorides Organic oxides Organopnictogen compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Benzophenone - Aryl-phenylketone - Diphenylmethane - Benzoate ester - Benzoic acid or derivatives - Phenoxy compound - Phenol ether - Benzoyl - Aryl ketone - Alkyl aryl ether - Piperidine - Methyl ester - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid ester - Amino acid or derivatives - Ketone - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Ether - Monocarboxylic acid or derivatives - Hydrochloride - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organopnictogen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
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.
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
methyl 2-[4-(2-piperidin-1-ylethoxy)benzoyl]benzoate;hydrochloride
INCHI
InChI=1S/C22H25NO4.ClH/c1-26-22(25)20-8-4-3-7-19(20)21(24)17-9-11-18(12-10-17)27-16-15-23-13-5-2-6-14-23;/h3-4,7-12H,2,5-6,13-16H2,1H3;1H
InChIKey
ZRFIFDFEDPJBII-UHFFFAOYSA-N
Smiles
COC(=O)C1=CC=CC=C1C(=O)C2=CC=C(C=C2)OCCN3CCCCC3.Cl
Isomeric SMILES
COC(=O)C1=CC=CC=C1C(=O)C2=CC=C(C=C2)OCCN3CCCCC3.Cl
PubChem CID
121097
Molecular Weight
403.9
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Soluble in DMSO and Methanol
Melt Point(°C)
169-170° C
Molecular Weight
403.900 g/mol
XLogP3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
8
Exact Mass
403.155 Da
Monoisotopic Mass
403.155 Da
Topological Polar Surface Area
55.800 Ų
Heavy Atom Count
28
Formal Charge
0
Complexity
481.000
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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