N-Phenylnicotinamide Hydrochloride - ≥98%(T) , CAS No.69135-90-6

CAS: 69135-90-6 Cat. No.: N159618 Molecular Weight: 234.68

GRADE & PURITY ≥98%(T)

Synonyms

Nicotinanilide Hydrochloride | N-Phenylnicotinamide HCl | T72833 | N'-Phenylnicotinamide hydrochloride | N-Phenylnicotinamide Hydrochloride | N-PHENYLNICOTINAMIDEHYDROCHLORIDE | P0199 | FT-0714856 | MFCD00060194 | N-Phenylpyridine-3-carboxamide--hydrogen

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

Nicotinanilide Hydrochloride | N-Phenylnicotinamide HCl | T72833 | N'-Phenylnicotinamide hydrochloride | N-Phenylnicotinamide Hydrochloride | N-PHENYLNICOTINAMIDEHYDROCHLORIDE | P0199 | FT-0714856 | MFCD00060194 | N-Phenylpyridine-3-carboxamide--hydrogen

Specifications & Purity

≥98%(T)

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥98%(T)

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)NC(=O)C2=CN=CC=C2.Cl
• IUPAC Name: N-phenylpyridine-3-carboxamide;hydrochloride
• InChIKey: SQFVWDGIESXVGY-UHFFFAOYSA-N
• INCHI: 1S/C12H10N2O.ClH/c15-12(10-5-4-8-13-9-10)14-11-6-2-1-3-7-11;/h1-9H,(H,14,15);1H
• Isomeric SMILES: C1=CC=C(C=C1)NC(=O)C2=CN=CC=C2.Cl
• Molecular Weight: 234.68
• Reaxy-Rn: 3714503
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3714503&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Nicotinamides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - Nicotinamide - Pyridinecarboxamide - Pyridine carboxylic acid or derivatives - Pyridine - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
• 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): 204 °C
• Molecular Weight: 234.680 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 234.056 Da
• Monoisotopic Mass: 234.056 Da
• Topological Polar Surface Area: 42.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 212.000
• 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: 2

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