4‐chloro‐3‐methyl‐1H,2H,3H‐pyrrolo[2,3‐b]pyridin‐2‐one - ≥97% , CAS No.1818847-33-4

CAS: 1818847-33-4 Cat. No.: C175189 Molecular Weight: 182.61

GRADE & PURITY ≥97%

Synonyms

AS-53105 | MFCD29765754 | SY321747 | 2H-Pyrrolo[2,3-b]pyridin-2-one, 4-chloro-1,3-dihydro-3-methyl- | 4-chloro-3-methyl-1,3-dihydropyrrolo[2,3-b]pyridin-2-one | 4-Chloro-3-methyl-1H-pyrrolo[2,3-b]pyridin-2(3H)-one | PB41421 | 4-Chloro-3-methyl-1H,2H,3H-py

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AS-53105 | MFCD29765754 | SY321747 | 2H-Pyrrolo[2, 3-b]pyridin-2-one, 4-chloro-1, 3-dihydro-3-methyl- | 4-chloro-3-methyl-1, 3-dihydropyrrolo[2, 3-b]pyridin-2-one | 4-Chloro-3-methyl-1H-pyrrolo[2, 3-b]pyridin-2(3H)-one | PB41421 | 4-Chloro-3-methyl-1H, 2H, 3H-py

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1C2=C(C=CN=C2NC1=O)Cl
• IUPAC Name: 4-chloro-3-methyl-1,3-dihydropyrrolo[2,3-b]pyridin-2-one
• InChIKey: CEYIBCMTNLIYPN-UHFFFAOYSA-N
• INCHI: 1S/C8H7ClN2O/c1-4-6-5(9)2-3-10-7(6)11-8(4)12/h2-4H,1H3,(H,10,11,12)
• Isomeric SMILES: CC1C2=C(C=CN=C2NC1=O)Cl
• Molecular Weight: 182.61
• Reaxy-Rn: 44776407
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=44776407&ln=

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: Methylpyridines 2-halopyridines Pyrrolidine-2-ones N-acyl amines Imidolactams Heteroaromatic compounds Lactams Vinyl chlorides Propargyl-type 1,3-dipolar organic compounds Chloroalkenes Carboxylic acid amides Carboximidamides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Polyhalopyridine - 2-halopyridine - Methylpyridine - Imidolactam - 2-pyrrolidone - Pyrrolidone - N-acyl-amine - Heteroaromatic compound - Pyrrolidine - Lactam - Carboxamide group - Azacycle - Chloroalkene - Haloalkene - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Vinyl halide - Vinyl chloride - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - 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: 182.610 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 182.025 Da
• Monoisotopic Mass: 182.025 Da
• Topological Polar Surface Area: 42.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 209.000
• 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