Prinomide Tromethamine , CAS No.109636-76-2

CAS: 109636-76-2 Cat. No.: P1002293 Molecular Weight: 388.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1C=CC=C1C(=O)C(C#N)C(=O)NC2=CC=CC=C2.C(C(CO)(CO)N)O
• IUPAC Name: 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-cyano-3-(1-methylpyrrol-2-yl)-3-oxo-N-phenylpropanamide
• InChIKey: CPUJDORGQAJDCT-UHFFFAOYSA-N
• INCHI: 1S/C15H13N3O2.C4H11NO3/c1-18-9-5-8-13(18)14(19)12(10-16)15(20)17-11-6-3-2-4-7-11;5-4(1-6,2-7)3-8/h2-9,12H,1H3,(H,17,20);6-8H,1-3,5H2
• Molecular Weight: 388.400

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: Anilides
• Alternative Parents: N-arylamides Aryl alkyl ketones N-methylpyrroles Fatty amides 1,3-dicarbonyl compounds Heteroaromatic compounds Secondary carboxylic acid amides 1,2-aminoalcohols Nitriles Azacyclic compounds Primary alcohols Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Anilide - N-arylamide - Aryl ketone - Aryl alkyl ketone - Fatty amide - N-methylpyrrole - Substituted pyrrole - 1,3-dicarbonyl compound - Fatty acyl - Pyrrole - Heteroaromatic compound - Carboxamide group - Ketone - 1,2-aminoalcohol - Secondary carboxylic acid amide - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Carbonitrile - Nitrile - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic nitrogen compound - Amine - Alcohol - Organooxygen compound - Primary alcohol - Primary amine - Organic oxide - Cyanide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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

• Molecular Weight: 388.400 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 388.175 Da
• Monoisotopic Mass: 388.175 Da
• Topological Polar Surface Area: 162.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 474.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3