5,6-Dichloro-3-pyridinemethanol - ≥96% , CAS No.54127-30-9

CAS: 54127-30-9 Cat. No.: D135968 Molecular Weight: 178.01 EC Number: 640-156-2

GRADE & PURITY ≥96%

Synonyms

EN300-1963469 | 2,3-dichloro-5-hydroxylmethylpyridine | J-501525 | 3-Pyridinemethanol, 5,6-dichloro- | 5,6-Dichloro-3-pyridinemethanol | BP-13212 | SCHEMBL113168 | DTXSID20619375 | 2,3-Dichloro-5-hydroxymethylpyridine | 5,6-dichloro-3-pyridine methanol |

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

5,6-Dichloropyridine-3-methanol is a CXCR3 (CXC chemokine receptor) inhibitor. It also is used in the synthesis of pyridine-based histone deacetylase inhibitors.
A novel CXCR3 (CXC chemokine receptor) inhibitor.

Specifications

Synonyms

EN300-1963469 | 2, 3-dichloro-5-hydroxylmethylpyridine | J-501525 | 3-Pyridinemethanol, 5, 6-dichloro- | 5, 6-Dichloro-3-pyridinemethanol | BP-13212 | SCHEMBL113168 | DTXSID20619375 | 2, 3-Dichloro-5-hydroxymethylpyridine | 5, 6-dichloro-3-pyridine methanol |

Specifications & Purity

≥96%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504769067
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769067
• Canonical Smiles: C1=C(C=NC(=C1Cl)Cl)CO
• IUPAC Name: (5,6-dichloropyridin-3-yl)methanol
• InChIKey: ZOFUUOULXZPZHP-UHFFFAOYSA-N
• INCHI: 1S/C6H5Cl2NO/c7-5-1-4(3-10)2-9-6(5)8/h1-2,10H,3H2
• Isomeric SMILES: C1=C(C=NC(=C1Cl)Cl)CO
• Molecular Weight: 178.01
• Reaxy-Rn: 121010
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=121010&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Halopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Polyhalopyridines
• Alternative Parents: 2-halopyridines Aryl chlorides Heteroaromatic compounds Azacyclic compounds Primary alcohols Organonitrogen compounds Organochlorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Polyhalopyridine - 2-halopyridine - Aryl chloride - Aryl halide - Heteroaromatic compound - Azacycle - Alcohol - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom.
• 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: Air sensitive
• Melt Point(°C): 76 °C
• Molecular Weight: 178.010 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 176.975 Da
• Monoisotopic Mass: 176.975 Da
• Topological Polar Surface Area: 33.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 112.000
• 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