Methyl 1-methyl-4-oxopiperidine-3-carboxylate - ≥95% , CAS No.13221-89-1

CAS: 13221-89-1 Cat. No.: M1073964 Molecular Weight: 171.19 EC Number: 804-769-0

GRADE & PURITY ≥95%

Synonyms

methyl1-methyl-4-oxopiperidine-3-carboxylate | 3-METHOXYCARBONYL-1-METHYL-4-PIPERIDONE | 1-methyl-4-oxo-3-piperidinecarboxylate | 4-keto-1-methyl-nipecotmethylester | Methyl1-Methyl-4-oxo-3-piperidinecarboxylate | 1-methyl-4-oxo-3-piperidinecarboxylicacid

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

methyl1-methyl-4-oxopiperidine-3-carboxylate | 3-METHOXYCARBONYL-1-METHYL-4-PIPERIDONE | 1-methyl-4-oxo-3-piperidinecarboxylate | 4-keto-1-methyl-nipecotmethylester | Methyl1-Methyl-4-oxo-3-piperidinecarboxylate | 1-methyl-4-oxo-3-piperidinecarboxylicacid

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1CCC(=O)C(C1)C(=O)OC
• IUPAC Name: methyl 1-methyl-4-oxopiperidine-3-carboxylate
• InChIKey: BKCOINBLEJIZGR-UHFFFAOYSA-N
• INCHI: 1S/C8H13NO3/c1-9-4-3-7(10)6(5-9)8(11)12-2/h6H,3-5H2,1-2H3
• Isomeric SMILES: CN1CCC(=O)C(C1)C(=O)OC
• Alternate CAS: 13221-89-1
• MeSH Entry Terms: 1-methyl-3-carbomethoxy-piperidone-4
• Molecular Weight: 171.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Piperidinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxylic acids
• Alternative Parents: Piperidinones 1,3-dicarbonyl compounds Methyl esters Trialkylamines Cyclic ketones Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperidinecarboxylic acid - Piperidinone - 1,3-dicarbonyl compound - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Ketone - Tertiary amine - Tertiary aliphatic amine - Cyclic ketone - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxide - Amine - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidinecarboxylic acids. These are compounds containing a piperidine ring which bears a carboxylic acid 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: Hygroscopic
• Molecular Weight: 171.190 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 171.09 Da
• Monoisotopic Mass: 171.09 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 202.000
• 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