Menbutone - ≥98% , CAS No.3562-99-0

CAS: 3562-99-0 Cat. No.: M413193 Molecular Weight: 258.28 EC Number: 222-631-2

GRADE & PURITY ≥98%

Synonyms

Oprea1_763160 | HY-B1136 | Menbutone [INN:BAN] | UNII-341YM32546 | NCGC00160573-01 | SC 1749 [as sodium salt] | AMY15531 | Methonaphthone | NSC53969 | NSC-53969 | SMR002530297 | AKOS005893935 | Eugenyl methyl ether | Menbutone (INN) | Fel-Bis | SC-1749 FR

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Menbutone (Genabilin, Naftobil, Genabilic acid), or genabilic acid, is a derivative of oxybutyric acid which acts as a choleretic stimulating secretion, a trypsinogen and a pepsinogen.

Specifications

Synonyms

Oprea1_763160 | HY-B1136 | Menbutone [INN:BAN] | UNII-341YM32546 | NCGC00160573-01 | SC 1749 [as sodium salt] | AMY15531 | Methonaphthone | NSC53969 | NSC-53969 | SMR002530297 | AKOS005893935 | Eugenyl methyl ether | Menbutone (INN) | Fel-Bis | SC-1749 FR

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Menbutone (Genabilin, Naftobil, Genabilic acid), or genabilic acid, is a derivative of oxybutyric acid which acts as a choleretic stimulating secretion, a trypsinogen and a pepsinogen.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504754639
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754639
• Canonical Smiles: COC1=CC=C(C2=CC=CC=C21)C(=O)CCC(=O)O
• IUPAC Name: 4-(4-methoxynaphthalen-1-yl)-4-oxobutanoic acid
• InChIKey: FHGJSJFIQNQBCK-UHFFFAOYSA-N
• INCHI: 1S/C15H14O4/c1-19-14-8-6-11(13(16)7-9-15(17)18)10-4-2-3-5-12(10)14/h2-6,8H,7,9H2,1H3,(H,17,18)
• Isomeric SMILES: COC1=CC=C(C2=CC=CC=C21)C(=O)CCC(=O)O
• Molecular Weight: 258.28
• Reaxy-Rn: 3059815
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3059815&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Butyrophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Butyrophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Butyrophenones
• Alternative Parents: Naphthalenes Gamma-keto acids and derivatives Aryl alkyl ketones Anisoles Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Butyrophenone - Naphthalene - Anisole - Aryl alkyl ketone - Aryl ketone - Gamma-keto acid - Alkyl aryl ether - Keto acid - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Organic oxygen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as butyrophenones. These are compounds containing 1-phenylbutan-1-one moiety.
• 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)

PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

Discover Target: PMP22

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 258.269 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 258.089 Da
• Monoisotopic Mass: 258.089 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 339.000
• 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