ML318 - ≥98% , CAS No.1610516-67-0

CAS: 1610516-67-0 Cat. No.: M412666 Formula: C₁₄H₈F₄N₂ Molecular Weight: 280.22 EC Number: 109-897-4

GRADE & PURITY ≥98%

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

ML318 is a biaryl nitrile inhibitor of PvdQ acylase with IC50 of 20 nM for binding in the acyl-binding site. ML318 inhibits P. aeruginosa (PAO1) with IC50 of 19 μM. ML318 prevents pyoverdine production and limits the growth of P. aeruginosa under iron-limiting conditions.

Specifications

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

ML318 is a biaryl nitrile inhibitor of PvdQ acylase with IC50 of 20 nM for binding in the acyl-binding site. ML318 inhibits P. aeruginosa (PAO1) with IC50 of 19 μM. ML318 prevents pyoverdine production and limits the growth of P. aeruginosa under iron-lim

Storage

Protected from light,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: 528765522
• Canonical Smiles: C1=CC(=NC(=C1)C(F)(F)F)C(C#N)C2=CC=C(C=C2)F
• IUPAC Name: 2-(4-fluorophenyl)-2-[6-(trifluoromethyl)pyridin-2-yl]acetonitrile
• InChIKey: DXQNDKQUHKVTTC-UHFFFAOYSA-N
• INCHI: 1S/C14H8F4N2/c15-10-6-4-9(5-7-10)11(8-19)12-2-1-3-13(20-12)14(16,17)18/h1-7,11H
• Isomeric SMILES: C1=CC(=NC(=C1)C(F)(F)F)C(C#N)C2=CC=C(C=C2)F
• Molecular Weight: 280.22
• Reaxy-Rn: 54864425
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=54864425&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Pyridines and derivatives Aryl fluorides Heteroaromatic compounds Nitriles Azacyclic compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Fluorobenzene - Aryl fluoride - Aryl halide - Pyridine - Heteroaromatic compound - Carbonitrile - Nitrile - Azacycle - Organoheterocyclic compound - Organohalogen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Cyanide - Organofluoride - Organonitrogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• 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

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Molecular Weight: 280.220 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 280.062 Da
• Monoisotopic Mass: 280.062 Da
• Topological Polar Surface Area: 36.700 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 365.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1