4-Bromo-N-(2-hydroxyethyl)naphthalene-1-carboxamide - ≥98% , CAS No.1375069-28-5

CAS: 1375069-28-5 Cat. No.: B1029261 Peso molecular: 294.14 PubChem CID: 70699894

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)C(=CC=C2Br)C(=O)NCCO
• IUPAC Name: 4-bromo-N-(2-hydroxyethyl)naphthalene-1-carboxamide
• InChIKey: TWTKBTMSZXLEMA-UHFFFAOYSA-N
• INCHI: 1S/C13H12BrNO2/c14-12-6-5-11(13(17)15-7-8-16)9-3-1-2-4-10(9)12/h1-6,16H,7-8H2,(H,15,17)
• Isómeros SMILES: C1=CC=C2C(=C1)C(=CC=C2Br)C(=O)NCCO
• PubChem CID: 70699894
• Peso molecular: 294.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenecarboxamides
• Alternative Parents: 4-halobenzoic acids and derivatives N-acylethanolamines Aryl bromides Secondary carboxylic acid amides Primary alcohols Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 1-naphthalenecarboxamide - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - N-acylethanolamine - Aryl bromide - Aryl halide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Alkanolamine - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Alcohol - Organic oxygen compound - Organic nitrogen compound - Primary alcohol - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as naphthalenecarboxamides. These are compounds containing a naphthalene moiety, which bears a carboxylic acid amide group at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene rings.
• 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

Propiedades químicas y físicas

• Peso molecular: 294.140 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 293.005 Da
• Monoisotopic Mass: 293.005 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 272.000
• 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