1'‐(2‐bromoethyl)‐1',2'‐dihydrospiro[cyclopropane‐ 1,3'‐pyrrolo[2,3‐b]pyridine]‐2'‐one - ≥97% , CAS No.1818847-40-3

CAS: 1818847-40-3 Cat. No.: B175192 Molecular Weight: 267.122 PubChem CID: 118998375

GRADE & PURITY ≥97%

Synonyms

P15281 | AS-52517 | PB41424 | Spiro[cyclopropane-1,3'-[3H]pyrrolo[2,3-b]pyridin]-2'(1'H)-one, 1'-(2-bromoethyl)- | 1'-(2-Bromoethyl)-1',2'-dihydrospiro[cyclopropane- 1,3'-pyrrolo[2,3-b]pyridine]-2'-one | 1 inverted exclamation mark -(2-Bromoethyl)spiro[cy

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

P15281 | AS-52517 | PB41424 | Spiro[cyclopropane-1, 3'-[3H]pyrrolo[2, 3-b]pyridin]-2'(1'H)-one, 1'-(2-bromoethyl)- | 1'-(2-Bromoethyl)-1', 2'-dihydrospiro[cyclopropane- 1, 3'-pyrrolo[2, 3-b]pyridine]-2'-one | 1 inverted exclamation mark -(2-Bromoethyl)spiro[cy

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CC12C3=C(N=CC=C3)N(C2=O)CCBr
• IUPAC Name: 1'-(2-bromoethyl)spiro[cyclopropane-1,3'-pyrrolo[2,3-b]pyridine]-2'-one
• InChIKey: UTDSTGUAJMMWTF-UHFFFAOYSA-N
• INCHI: 1S/C11H11BrN2O/c12-5-7-14-9-8(2-1-6-13-9)11(3-4-11)10(14)15/h1-2,6H,3-5,7H2
• Isomeric SMILES: C1CC12C3=C(N=CC=C3)N(C2=O)CCBr
• PubChem CID: 118998375
• Molecular Weight: 267.122

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Halopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Halopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Polyhalopyridines
• Alternative Parents: 2-halopyridines N-acyl amines Imidolactams Cyclopropanecarboxylic acids and derivatives Tertiary carboxylic acid amides Pyrrolines Heteroaromatic compounds Lactams Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Aldimines Organopnictogen compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Polyhalopyridine - 2-halopyridine - Imidolactam - N-acyl-amine - Cyclopropanecarboxylic acid or derivatives - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrroline - Lactam - Carboxamide group - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Aldimine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Imine - Alkyl halide - Alkyl bromide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom.
• 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: 267.120 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 266.005 Da
• Monoisotopic Mass: 266.005 Da
• Topological Polar Surface Area: 33.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 290.000
• 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