N-[3-(aminomethyl)pyridin-2-yl]-N-methylmethanesulfonamide - ≥97% , CAS No.939791-42-1

CAS: 939791-42-1 Cat. No.: N178354 Molecular Weight: 215.27

GRADE & PURITY ≥97%

Synonyms

J-522981 | BCP21645 | AKOS015917081 | AS-51039 | PB13639 | N-(3-aminomethyl-pyridin-2-yl)-N-methyl-methanesulphonamide | AMY34217 | FT-0655404 | DTXSID90670352 | N-[3-(aminomethyl)pyridin-2-yl]-N-methylmethanesulfonamide | F1909-1602 | N-(3-Aminomethyl-py

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

J-522981 | BCP21645 | AKOS015917081 | AS-51039 | PB13639 | N-(3-aminomethyl-pyridin-2-yl)-N-methyl-methanesulphonamide | AMY34217 | FT-0655404 | DTXSID90670352 | N-[3-(aminomethyl)pyridin-2-yl]-N-methylmethanesulfonamide | F1909-1602 | N-(3-Aminomethyl-py

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN(C1=C(C=CC=N1)CN)S(=O)(=O)C
• IUPAC Name: N-[3-(aminomethyl)pyridin-2-yl]-N-methylmethanesulfonamide
• InChIKey: JPOHQSSYLJWDAT-UHFFFAOYSA-N
• INCHI: 1S/C8H13N3O2S/c1-11(14(2,12)13)8-7(6-9)4-3-5-10-8/h3-5H,6,9H2,1-2H3
• Isomeric SMILES: CN(C1=C(C=CC=N1)CN)S(=O)(=O)C
• Molecular Weight: 215.27
• Reaxy-Rn: 15511310
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15511310&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aralkylamines
• Alternative Parents: Pyridines and derivatives Organosulfonamides Organic sulfonamides Imidolactams Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aralkylamine - Pyridine - Organic sulfonic acid amide - Organosulfonic acid amide - Imidolactam - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Primary amine - Organosulfur compound - Primary aliphatic amine - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl 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

• Molecular Weight: 215.280 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 215.073 Da
• Monoisotopic Mass: 215.073 Da
• Topological Polar Surface Area: 84.700 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 273.000
• 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