Methyl benzoylsalicylate , CAS No.610-60-6

CAS: 610-60-6 Cat. No.: M668225 Molecular Weight: 256.25 EC Number: 654-878-0

Synonyms

Benzosalin | Methyl benzoylsalicylate | methyl 2-(benzoyloxy)benzoate | methyl 2-benzoyloxybenzoate | Methyl salicylate benzoate | Methyl benzoylsalicylate [MI] | UNII-53YOW08UQI | 53YOW08UQI | Benzoic acid, 2-(benzoyloxy)-, methyl ester | 2-Benzoyloxy-be

Storage

Room temperature

Specifications

Synonyms

Benzosalin | Methyl benzoylsalicylate | methyl 2-(benzoyloxy)benzoate | methyl 2-benzoyloxybenzoate | Methyl salicylate benzoate | Methyl benzoylsalicylate [MI] | UNII-53YOW08UQI | 53YOW08UQI | Benzoic acid, 2-(benzoyloxy)-, methyl ester | 2-Benzoyloxy-be

Storage

Room temperature

Product Properties

• ALogP: 3.1

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC=CC=C1OC(=O)C2=CC=CC=C2
• IUPAC Name: methyl 2-benzoyloxybenzoate
• InChIKey: VFRPYBIGSSNAJS-UHFFFAOYSA-N
• INCHI: 1S/C15H12O4/c1-18-15(17)12-9-5-6-10-13(12)19-14(16)11-7-3-2-4-8-11/h2-10H,1H3
• Isomeric SMILES: COC(=O)C1=CC=CC=C1OC(=O)C2=CC=CC=C2
• Molecular Weight: 256.25
• Reaxy-Rn: 2656147
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2656147&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Depsides and depsidones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Depsides and depsidones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Depsides and depsidones
• Alternative Parents: Phenol esters Benzoic acid esters Phenoxy compounds Benzoyl derivatives Dicarboxylic acids and derivatives Methyl esters Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Depside backbone - Benzoate ester - Phenol ester - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Monocyclic benzene moiety - Benzenoid - Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
• 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

Associated Targets(Human)

SLC6A3 Tclin Sodium-dependent dopamine transporter (1 Activities)

Discover Target: SLC6A3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 256.250 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 256.074 Da
• Monoisotopic Mass: 256.074 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 320.000
• 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: 1