WAY-301292 - 10mM in DMSO , CAS No.67848-13-9

CAS: 67848-13-9 Cat. No.: W425407 Molecular Weight: 299.28 PubChem CID: 669576

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

multi drug resistance modulators; Fungicidal;

Specifications

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Product Properties

• ALogP: 2.238
• HBD Count: 1
• Rotatable Bond: 4

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC=CC=C1NC(=O)C2=CC3=C(C=C2)OCO3
• IUPAC Name: methyl 2-(1,3-benzodioxole-5-carbonylamino)benzoate
• InChIKey: BPHJTPDQSNWPMH-UHFFFAOYSA-N
• INCHI: 1S/C16H13NO5/c1-20-16(19)11-4-2-3-5-12(11)17-15(18)10-6-7-13-14(8-10)22-9-21-13/h2-8H,9H2,1H3,(H,17,18)
• Isomeric SMILES: COC(=O)C1=CC=CC=C1NC(=O)C2=CC3=C(C=C2)OCO3
• PubChem CID: 669576
• Molecular Weight: 299.28

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Benzoic acid esters Benzodioxoles Benzoyl derivatives Vinylogous amides Methyl esters Secondary carboxylic acid amides Oxacyclic compounds Monocarboxylic acids and derivatives Acetals Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aromatic anilide - Benzoate ester - Benzodioxole - Benzoic acid or derivatives - Benzoyl - Vinylogous amide - Methyl ester - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Acetal - Carboxylic acid derivative - Oxacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
• 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

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 299.280 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 299.079 Da
• Monoisotopic Mass: 299.079 Da
• Topological Polar Surface Area: 73.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 427.000
• 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