Di(2-pyridyl) thionocarbonate (DPT) - ≥98% , CAS No.96989-50-3

CAS: 96989-50-3 Cat. No.: O159968 Molecular Weight: 232.26 Beilstein Registry Number: 4314440 EC Number: 628-173-3

GRADE & PURITY ≥98%

Synonyms

BCP26614 | DTXSID10352128 | AS-44159 | A845666 | Carbonothioic acid, O,O-di-2-pyridinyl ester | MFCD00074870 | BIS(PYRIDIN-2-YLOXY)METHANETHIONE | T1906 | di-2-pyridyl thiocarbonate | O,O-di(pyridin-2-yl) carbonothioate | thiocarbonic acid O,O-dipyridin-2

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Purpose：

Di-2-pyridyl thionocarbonate (DPT) was used in the synthesis of 10-des(carbamoyloxy)-10-isothiocyanatoporfiromycin. It was also used as a substitute of thiophosgene, a highly toxic agent, in the preparation of isothiocyanate.

Specifications

Synonyms

BCP26614 | DTXSID10352128 | AS-44159 | A845666 | Carbonothioic acid, O, O-di-2-pyridinyl ester | MFCD00074870 | BIS(PYRIDIN-2-YLOXY)METHANETHIONE | T1906 | di-2-pyridyl thiocarbonate | O, O-di(pyridin-2-yl) carbonothioate | thiocarbonic acid O, O-dipyridin-2

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=NC(=C1)OC(=S)OC2=CC=CC=N2
• IUPAC Name: dipyridin-2-yloxymethanethione
• InChIKey: IKYOVSVBLHGFMA-UHFFFAOYSA-N
• INCHI: 1S/C11H8N2O2S/c16-11(14-9-5-1-3-7-12-9)15-10-6-2-4-8-13-10/h1-8H
• Isomeric SMILES: C1=CC=NC(=C1)OC(=S)OC2=CC=CC=N2
• WGK Germany: 3
• Molecular Weight: 232.26
• Beilstein: 4314440
• Reaxy-Rn: 4314435
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4314435&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridines and derivatives
• Alternative Parents: Thiocarbonic acid diesters Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiocarbonic acid diester - Pyridine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
• 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

• Sensitivity: Moisture Sensitive,Heat Sensitive
• Melt Point(°C): 99 °C
• Molecular Weight: 232.260 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 232.031 Da
• Monoisotopic Mass: 232.031 Da
• Topological Polar Surface Area: 76.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 216.000
• 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