Pitofenone Hydrochloride , CAS No.1248-42-6

CAS: 1248-42-6 Cat. No.: P350703 Summenformel: C₂₂H₂₅NO₄.HCl Molekulargewicht: 403.9 EG-Nummer: 214-999-8

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

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Pitofenone Hydrochloride is a chemical which in combination with Fenpiverinium and Diclofenac shows anti-spasmodic activity.

Specifications

Synonyme

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

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Aktionsart

INHIBITOR

Namen und Kennungen

Kanonisches Lächeln

COC(=O)C1=CC=CC=C1C(=O)C2=CC=C(C=C2)OCCN3CCCCC3.Cl

IUPAC Name

methyl 2-[4-(2-piperidin-1-ylethoxy)benzoyl]benzoate;hydrochloride

InChIKey

ZRFIFDFEDPJBII-UHFFFAOYSA-N

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

Isomere SMILES

COC(=O)C1=CC=CC=C1C(=O)C2=CC=C(C=C2)OCCN3CCCCC3.Cl

Alternative CAS-Nummer

54063-52-4

Molekulargewicht

403.9

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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.

DOI: 10.1186/s13321-016-0174-y

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in DMSO and Methanol
• Schmelzpunkt (°C): 169-170° C
• Molekulargewicht: 403.900 g/mol
• 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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