(S)-2-Aminoheptan-3-one hydrochloride - ≥95% , CAS No.156990-36-2

CAS: 156990-36-2 Cat. No.: S191161 Molecular Weight: 165.66 PubChem CID: 70680687

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCCC(=O)C(C)N.Cl
• IUPAC Name: (2S)-2-aminoheptan-3-one;hydrochloride
• InChIKey: UCTWSWXUDUDOAT-RGMNGODLSA-N
• INCHI: 1S/C7H15NO.ClH/c1-3-4-5-7(9)6(2)8;/h6H,3-5,8H2,1-2H3;1H/t6-;/m0./s1
• Isomeric SMILES: CCCCC(=O)[C@H](C)N.Cl
• PubChem CID: 70680687
• Molecular Weight: 165.66

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Alpha-amino ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Alpha-amino ketones
• Alternative Parents: Quaternary ammonium salts Organic zwitterions Organic oxides Organic chloride salts Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Quaternary ammonium salt - Alpha-aminoketone - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organic zwitterion - Organonitrogen compound - Primary aliphatic amine - Amine - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha-amino ketones. These are ketones containing a carboxylic acid, and an amine group attached to the alpha carbon atom relative to C=O 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: 165.660 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 165.092 Da
• Monoisotopic Mass: 165.092 Da
• Topological Polar Surface Area: 43.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 90.900
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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