Butamben picrate , Transient receptor potential cation channel subfamily V member 4 inhibitor, CAS No.577-48-0, Transient receptor potential cation channel subfamily V member 4 inhibitor

CAS: 577-48-0 Cat. No.: B671072 Molecular Weight: 615.6

Synonyms

BUTAMBEN PICRATE | Q27159060 | Abbott 34842 | Butyl p-aminobenzoate, picrate (2:1) | CHEMBL3142541 | Butamben picrate [USAN] | butyl aminobenzoate hemipicrate | Butamben picrate (USAN) | BUTYL AMINOBENZOATE PICRATE [WHO-DD] | butyl 4-aminobenzoate picrate

Storage

Room temperature

Specifications

Synonyms

BUTAMBEN PICRATE | Q27159060 | Abbott 34842 | Butyl p-aminobenzoate, picrate (2:1) | CHEMBL3142541 | Butamben picrate [USAN] | butyl aminobenzoate hemipicrate | Butamben picrate (USAN) | BUTYL AMINOBENZOATE PICRATE [WHO-DD] | butyl 4-aminobenzoate picrate

Storage

Room temperature

Action Type

INHIBITOR

Mechanism of action

Transient receptor potential cation channel subfamily V member 4 inhibitor

Names and Identifiers

• Canonical Smiles: CCCCOC(=O)C1=CC=C(C=C1)N.CCCCOC(=O)C1=CC=C(C=C1)N.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: butyl 4-aminobenzoate;2,4,6-trinitrophenol
• InChIKey: ATAGSVCDFKGYPE-UHFFFAOYSA-N
• INCHI: 1S/2C11H15NO2.C6H3N3O7/c2*1-2-3-8-14-11(13)9-4-6-10(12)7-5-9;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2*4-7H,2-3,8,12H2,1H3;1-2,10H
• Isomeric SMILES: CCCCOC(=O)C1=CC=C(C=C1)N.CCCCOC(=O)C1=CC=C(C=C1)N.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]
• Molecular Weight: 615.6
• Reaxy-Rn: 4930705
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4930705&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Aminobenzoic acids and derivatives Nitrophenols Nitrobenzenes Aniline and substituted anilines Benzoyl derivatives Nitroaromatic compounds Amino acids and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organooxygen compounds Hydrocarbon derivatives Organopnictogen compounds Primary amines Organic oxides
• Molecular Framework: Not available
• Substituents: Aminobenzoic acid or derivatives - Benzoate ester - Nitrophenol - Nitrobenzene - Nitroaromatic compound - Benzoyl - Aniline or substituted anilines - Phenol - Amino acid or derivatives - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Organic oxoazanium - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Amine - Organopnictogen compound - Organic oxygen compound - Primary amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• External Descriptors: organoammonium salt

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