1,3-Dimethyl-4-piperidone - ≥98%(GC)(T) , CAS No.4629-80-5

CAS: 4629-80-5 Cat. No.: D154313 Molecular Weight: 127.19 Beilstein Registry Number: 21(5)6,480 EC Number: 225-046-0

GRADE & PURITY ≥98%(GC)(T)

Synonyms

1,3-dimethylpiperidine-4-one | W-106095 | AKOS016347369 | 1,3-Dimethyl-4-piperidinone | FT-0615853 | MFCD00100893 | 1,3-DIMETHYLTETRAHYDRO-4(1H)-PYRIDINONE | EN300-60127 | 1,3-Dimethyl-4-piperidinone # | SCHEMBL1476498 | AC-6515 | 1,3-Dimethyl-piperidin-4

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1, 3-dimethylpiperidine-4-one | W-106095 | AKOS016347369 | 1, 3-Dimethyl-4-piperidinone | FT-0615853 | MFCD00100893 | 1, 3-DIMETHYLTETRAHYDRO-4(1H)-PYRIDINONE | EN300-60127 | 1, 3-Dimethyl-4-piperidinone # | SCHEMBL1476498 | AC-6515 | 1, 3-Dimethyl-piperidin-4

Specifications & Purity

≥98%(GC)(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)(T)

Names and Identifiers

• Pubchem Sid: 488187403
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187403
• Canonical Smiles: CC1CN(CCC1=O)C
• IUPAC Name: 1,3-dimethylpiperidin-4-one
• InChIKey: BGDGMIWDPMJYPP-UHFFFAOYSA-N
• INCHI: 1S/C7H13NO/c1-6-5-8(2)4-3-7(6)9/h6H,3-5H2,1-2H3
• Isomeric SMILES: CC1CN(CCC1=O)C
• Molecular Weight: 127.19
• Beilstein: 21(5)6,480
• Reaxy-Rn: 110056
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=110056&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Piperidinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Piperidinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinones
• Alternative Parents: Trialkylamines Cyclic ketones Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperidinone - Ketone - Tertiary amine - Tertiary aliphatic amine - Cyclic ketone - Azacycle - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidinones. These are compounds containing a piperidine ring which bears a ketone.
• 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

Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.46
• Flash Point(°C): 65 °C
• Boil Point(°C): 62°C/12mmHg(lit.)
• Molecular Weight: 127.180 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 127.1 Da
• Monoisotopic Mass: 127.1 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 122.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1