3-Bromo-5-(morpholinocarbonyl)pyridine - ≥98% , CAS No.342013-81-4

CAS: 342013-81-4 Cat. No.: B183843 Molecular Weight: 271.1 EC Number: 820-060-9

GRADE & PURITY ≥98%

Synonyms

AKOS002248631 | FT-0712297 | Oprea1_018145 | DTXSID70352144 | MFCD01788376 | 4-[(5-Bromopyridin-3-yl)carbonyl]morpholine | 3-Bromo-5-(morpholinocarbonyl)pyridine | BBL104124 | (5-Bromopyridin-3-yl)(morpholin-4-yl)methanone | A822118 | AS-31841 | (5-Bromo-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS002248631 | FT-0712297 | Oprea1_018145 | DTXSID70352144 | MFCD01788376 | 4-[(5-Bromopyridin-3-yl)carbonyl]morpholine | 3-Bromo-5-(morpholinocarbonyl)pyridine | BBL104124 | (5-Bromopyridin-3-yl)(morpholin-4-yl)methanone | A822118 | AS-31841 | (5-Bromo-

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1COCCN1C(=O)C2=CC(=CN=C2)Br
• IUPAC Name: (5-bromopyridin-3-yl)-morpholin-4-ylmethanone
• InChIKey: DGXAEBFHFVGRSH-UHFFFAOYSA-N
• INCHI: 1S/C10H11BrN2O2/c11-9-5-8(6-12-7-9)10(14)13-1-3-15-4-2-13/h5-7H,1-4H2
• Isomeric SMILES: C1COCCN1C(=O)C2=CC(=CN=C2)Br
• Molecular Weight: 271.1
• Reaxy-Rn: 11745410
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11745410&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Morpholine carboxylic acids and derivatives
• Alternative Parents: Pyridinecarboxylic acids and derivatives Aryl bromides Tertiary carboxylic acid amides Heteroaromatic compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Morpholine-4-carboxylic acid or derivatives - Pyridine carboxylic acid or derivatives - Aryl bromide - Aryl halide - Pyridine - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Organobromide - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as morpholine carboxylic acids and derivatives. These are heterocyclic compounds containing a morpholine ring substituted by one or more carboxylic acid groups (or derivative thereof).
• 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: 271.110 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 270 Da
• Monoisotopic Mass: 270 Da
• Topological Polar Surface Area: 42.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 231.000
• 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