Pyridinolcarbamate - ≥97% , CAS No.1882-26-4

CAS: 1882-26-4 Cat. No.: P1072889 Molecular Weight: 253.26 PubChem CID: 4990

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CNC(=O)OCC1=NC(=CC=C1)COC(=O)NC
• IUPAC Name: [6-(methylcarbamoyloxymethyl)pyridin-2-yl]methyl N-methylcarbamate
• InChIKey: YEKQSSHBERGOJK-UHFFFAOYSA-N
• INCHI: 1S/C11H15N3O4/c1-12-10(15)17-6-8-4-3-5-9(14-8)7-18-11(16)13-2/h3-5H,6-7H2,1-2H3,(H,12,15)(H,13,16)
• Isomeric SMILES: CNC(=O)OCC1=NC(=CC=C1)COC(=O)NC
• PubChem CID: 4990
• Molecular Weight: 253.26

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: Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Carboximidic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Imines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine - Heteroaromatic compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Imine - 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: pyridines

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: 253.250 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 253.106 Da
• Monoisotopic Mass: 253.106 Da
• Topological Polar Surface Area: 89.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 259.000
• 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