Sodium 1H-indol-3-yl phosphate - ≥95% , CAS No.3318-43-2

CAS: 3318-43-2 Cat. No.: S769182 Molecular Weight: 257.09 EC Number: 222-014-8 PubChem CID: 76830

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=CN2)OP(=O)([O-])[O-].[Na+].[Na+]
• IUPAC Name: disodium;1H-indol-3-yl phosphate
• InChIKey: WCSKWBKPKXJWEG-UHFFFAOYSA-L
• INCHI: 1S/C8H8NO4P.2Na/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8;;/h1-5,9H,(H2,10,11,12);;/q;2*+1/p-2
• Isomeric SMILES: C1=CC=C2C(=C1)C(=CN2)OP(=O)([O-])[O-].[Na+].[Na+]
• PubChem CID: 76830
• Molecular Weight: 257.09

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 Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl phosphomonoester - Indole - Indole or derivatives - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Azacycle - Organic alkali metal salt - Organoheterocyclic compound - Organic nitrogen compound - Organic sodium salt - Organic salt - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - 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: 257.089 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 256.983 Da
• Monoisotopic Mass: 256.983 Da
• Topological Polar Surface Area: 88.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 242.000
• 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