Methyl 1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylate - ≥98% , CAS No.914347-01-6

CAS: 914347-01-6 Cat. No.: M195797 Molecular Weight: 300.15

GRADE & PURITY ≥98%

Synonyms

SCHEMBL3666825 | methyl 1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylate | 1-(5-bromo-pyrimidin-2-yl)piperidine-4-carboxylic acid methyl ester | 4-Piperidinecarboxylicacid, 1-(5-bromo-2-pyrimidinyl)-, methyl ester | 4-Piperidinecarboxylicacid,1-(5-bromo-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL3666825 | methyl 1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylate | 1-(5-bromo-pyrimidin-2-yl)piperidine-4-carboxylic acid methyl ester | 4-Piperidinecarboxylicacid, 1-(5-bromo-2-pyrimidinyl)-, methyl ester | 4-Piperidinecarboxylicacid, 1-(5-bromo-

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C1CCN(CC1)C2=NC=C(C=N2)Br
• IUPAC Name: methyl 1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylate
• InChIKey: CCUNQFMNCAFIEV-UHFFFAOYSA-N
• INCHI: 1S/C11H14BrN3O2/c1-17-10(16)8-2-4-15(5-3-8)11-13-6-9(12)7-14-11/h6-8H,2-5H2,1H3
• Isomeric SMILES: COC(=O)C1CCN(CC1)C2=NC=C(C=N2)Br
• Molecular Weight: 300.15
• Reaxy-Rn: 19217765
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19217765&ln=

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: Dialkylarylamines Halopyrimidines Aminopyrimidines and derivatives Aryl bromides Methyl esters Heteroaromatic compounds Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Piperidinecarboxylic acid - Dialkylarylamine - Aminopyrimidine - Halopyrimidine - Aryl bromide - Aryl halide - Pyrimidine - Heteroaromatic compound - Methyl ester - Amino acid or derivatives - Tertiary amine - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Amine - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic 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

• Molecular Weight: 300.150 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 299.027 Da
• Monoisotopic Mass: 299.027 Da
• Topological Polar Surface Area: 55.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 261.000
• 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