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

CAS: 67848-13-9 Cat. No.: W425407 Formule: C₁₆H₁₃NO₅ Poids moléculaire: 299.28 PubChem CID: 669576

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Vue d’ensemble

multi drug resistance modulators; Fungicidal;

Specifications

Spécifications et pureté

10mM in DMSO

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Propriétés du produit

ALogP

2.238

Nombre de HBD

1

Liaison rotative

4

Noms et identifiants

Sourires canoniques

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)

Isomères SMILES

COC(=O)C1=CC=CC=C1NC(=O)C2=CC3=C(C=C2)OCO3

PubChem CID

669576

Poids moléculaire

299.28

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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

Propriétés chimiques et physiques

• DMSO (mM) Solubilité maximale: 10
• Poids moléculaire: 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