4-((4-Hydroxypyrimidin-2-yl)amino)benzonitrile - ≥98% , CAS No.189956-45-4

CAS: 189956-45-4 Cat. No.: H1073518 Molecular Weight: 212.21 EC Number: 606-195-4

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light

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(=CC=C1C#N)NC2=NC=CC(=O)N2
• IUPAC Name: 4-[(6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile
• InChIKey: BBNOJNASJQRRSH-UHFFFAOYSA-N
• INCHI: 1S/C11H8N4O/c12-7-8-1-3-9(4-2-8)14-11-13-6-5-10(16)15-11/h1-6H,(H2,13,14,15,16)
• Isomeric SMILES: C1=CC(=CC=C1C#N)NC2=NC=CC(=O)N2
• Molecular Weight: 212.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Aniline and substituted anilines Pyrimidones Aminopyrimidines and derivatives Hydropyrimidines Heteroaromatic compounds Lactams Secondary amines Nitriles Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzonitrile - Aniline or substituted anilines - Aminopyrimidine - Pyrimidone - Hydropyrimidine - Pyrimidine - Heteroaromatic compound - Lactam - Organoheterocyclic compound - Secondary amine - Nitrile - Carbonitrile - Azacycle - Amine - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Cyanide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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

• Melt Point(°C): >300 °C
• Molecular Weight: 212.210 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 212.07 Da
• Monoisotopic Mass: 212.07 Da
• Topological Polar Surface Area: 77.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 382.000
• 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