Pyrabactin - ≥98%(HPLC) , CAS No.419538-69-5

CAS: 419538-69-5 Cat. No.: P699379 Molecular Weight: 377.26 EC Number: 687-001-5 PubChem CID: 1125790

GRADE & PURITY ≥98%(HPLC)

Storage

Room temperature

Specifications

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=CC=C2Br)S(=O)(=O)NCC3=CC=CC=N3
• IUPAC Name: 4-bromo-N-(pyridin-2-ylmethyl)naphthalene-1-sulfonamide
• InChIKey: GJSDYQXOSHKOGX-UHFFFAOYSA-N
• INCHI: 1S/C16H13BrN2O2S/c17-15-8-9-16(14-7-2-1-6-13(14)15)22(20,21)19-11-12-5-3-4-10-18-12/h1-10,19H,11H2
• Isomeric SMILES: C1=CC=C2C(=C1)C(=CC=C2Br)S(=O)(=O)NCC3=CC=CC=N3
• WGK Germany: 3
• PubChem CID: 1125790
• Molecular Weight: 377.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthalene sulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalene sulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-naphthalene sulfonic acids and derivatives
• Alternative Parents: 1-naphthalene sulfonamides Pyridines and derivatives Organosulfonamides Aryl bromides Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-naphthalene sulfonamide - Naphthalene sulfonamide - 1-naphthalene sulfonic acid or derivatives - Aryl bromide - Aryl halide - Pyridine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organosulfur compound - Organonitrogen compound - Organohalogen compound - Hydrocarbon derivative - Organobromide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
• External Descriptors: organobromine compound - sulfonamide - pyridines - naphthalenes

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 377.300 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 375.988 Da
• Monoisotopic Mass: 375.988 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 465.000
• 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