N-(3-(Aminomethyl)pyridin-2-yl)-N-methylmethanesulfonamide acetate - ≥97% , CAS No.1073159-75-7

CAS: 1073159-75-7 Cat. No.: N189584 Molecular Weight: 275.33

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504771875
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771875
• Canonical Smiles: CC(=O)O.CN(C1=C(C=CC=N1)CN)S(=O)(=O)C
• IUPAC Name: acetic acid;N-[3-(aminomethyl)pyridin-2-yl]-N-methylmethanesulfonamide
• InChIKey: UHSRGGRAWZGCDW-UHFFFAOYSA-N
• INCHI: 1S/C8H13N3O2S.C2H4O2/c1-11(14(2,12)13)8-7(6-9)4-3-5-10-8;1-2(3)4/h3-5H,6,9H2,1-2H3;1H3,(H,3,4)
• Isomeric SMILES: CC(=O)O.CN(C1=C(C=CC=N1)CN)S(=O)(=O)C
• Molecular Weight: 275.33
• Reaxy-Rn: 18939438
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18939438&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 Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Aralkylamine - Pyridine - Organic sulfonic acid amide - Organosulfonic acid amide - Imidolactam - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Heteroaromatic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Primary amine - Organosulfur compound - Organooxygen compound - Primary aliphatic amine - 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: 275.330 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 275.094 Da
• Monoisotopic Mass: 275.094 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 304.000
• 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

XLogP3