N-(3-Formyl-4-pyridinyl)-2,2-dimethylpropanamide - ≥95% , CAS No.86847-71-4

CAS: 86847-71-4 Cat. No.: N187266 Molecular Weight: 206.2

GRADE & PURITY ≥95%

Synonyms

EN300-133465 | STL555266 | FT-0629177 | BBL101470 | N-(3-Formylpyridin-4-yl)pivalamide | AB13124 | N-(3-formyl-4-pyridinyl)-2,2-dimethylpropanamide | 4-[(2,2-Dimethylpropanoyl)amino]pyridine-3-carboxaldehyde | J-523008 | DTXSID30381490 | AKOS005259022 | N

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

EN300-133465 | STL555266 | FT-0629177 | BBL101470 | N-(3-Formylpyridin-4-yl)pivalamide | AB13124 | N-(3-formyl-4-pyridinyl)-2, 2-dimethylpropanamide | 4-[(2, 2-Dimethylpropanoyl)amino]pyridine-3-carboxaldehyde | J-523008 | DTXSID30381490 | AKOS005259022 | N

Specifications & Purity

≥95%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488193836
• Canonical Smiles: CC(C)(C)C(=O)NC1=C(C=NC=C1)C=O
• IUPAC Name: N-(3-formylpyridin-4-yl)-2,2-dimethylpropanamide
• InChIKey: ICMXCEJBHWHTBH-UHFFFAOYSA-N
• INCHI: 1S/C11H14N2O2/c1-11(2,3)10(15)13-9-4-5-12-6-8(9)7-14/h4-7H,1-3H3,(H,12,13,15)
• Isomeric SMILES: CC(C)(C)C(=O)NC1=C(C=NC=C1)C=O
• WGK Germany: 3
• Molecular Weight: 206.2
• Reaxy-Rn: 4181404
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4181404&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridine carboxaldehydes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridine carboxaldehydes
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridine carboxaldehydes
• Alternative Parents: N-arylamides Aryl-aldehydes Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-pyridine carboxaldehyde - N-arylamide - Aryl-aldehyde - Vinylogous amide - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Aldehyde - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridine carboxaldehydes. These are aromatic compounds containing a pyridine ring which bears a carboxaldehyde 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
• Molecular Weight: 206.240 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 206.106 Da
• Monoisotopic Mass: 206.106 Da
• Topological Polar Surface Area: 59.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 245.000
• 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