ST50036284 - ≥98% , CAS No.62642-61-9

CAS: 62642-61-9 Cat. No.: S984606 Molecular Weight: 221.300 EC Number: 806-152-1

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCN(CC)CC1=CC=C(C=C1)C(=O)NN
• IUPAC Name: 4-(diethylaminomethyl)benzohydrazide
• InChIKey: GIGSNSOHCRCJJS-UHFFFAOYSA-N
• INCHI: 1S/C12H19N3O/c1-3-15(4-2)9-10-5-7-11(8-6-10)12(16)14-13/h5-8H,3-4,9,13H2,1-2H3,(H,14,16)
• Molecular Weight: 221.300

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids and derivatives
• Alternative Parents: Phenylmethylamines Benzylamines Benzoyl derivatives Aralkylamines Trialkylamines Carboxylic acid hydrazides Amino acids and derivatives Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid or derivatives - Benzoyl - Benzylamine - Phenylmethylamine - Aralkylamine - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid hydrazide - Amino acid or derivatives - Carboxylic acid derivative - Amine - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
• 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: 221.300 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 221.153 Da
• Monoisotopic Mass: 221.153 Da
• Topological Polar Surface Area: 58.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 208.000
• 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