Sodium 5-bromo-1H-indol-3-yl phosphate - ≥97% , CAS No.16036-59-2

CAS: 16036-59-2 Cat. No.: S962307 Molecular Weight: 335.99 PubChem CID: 14934229

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1Br)C(=CN2)OP(=O)([O-])[O-].[Na+].[Na+]
• IUPAC Name: disodium;(5-bromo-1H-indol-3-yl) phosphate
• InChIKey: RUWXWYHCTTWNBF-UHFFFAOYSA-L
• INCHI: 1S/C8H7BrNO4P.2Na/c9-5-1-2-7-6(3-5)8(4-10-7)14-15(11,12)13;;/h1-4,10H,(H2,11,12,13);;/q;2*+1/p-2
• Isomeric SMILES: C1=CC2=C(C=C1Br)C(=CN2)OP(=O)([O-])[O-].[Na+].[Na+]
• PubChem CID: 14934229
• Molecular Weight: 335.99

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic phosphoric acids and derivatives
      • Subclass Phosphate esters
        • Level5 Aryl phosphates
          • Level6 Aryl phosphomonoesters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic phosphoric acids and derivatives
• Subclass: Phosphate esters
• Intermediate Tree Nodes: Aryl phosphates
• Direct Parent: Aryl phosphomonoesters
• Alternative Parents: Indoles Substituted pyrroles Benzenoids Aryl bromides Heteroaromatic compounds Organic metal halides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl phosphomonoester - Indole - Indole or derivatives - Aryl bromide - Aryl halide - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Organoheterocyclic compound - Organic metal halide - Organic alkali metal salt - Azacycle - Organic sodium salt - Organic salt - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl phosphomonoesters. These are aryl phosphates in which the phosphate is monosubstituted.
• 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

• Molecular Weight: 335.990 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 334.894 Da
• Monoisotopic Mass: 334.894 Da
• Topological Polar Surface Area: 88.200 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: 3

XLogP3