1-{4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethan-1-one - ≥97% , CAS No.1363381-59-2

CAS: 1363381-59-2 Cat. No.: E628590 Molecular Weight: 195.61 PubChem CID: 59729263

GRADE & PURITY ≥97%

Synonyms

SCHEMBL12777831 | MFCD22205848 | AMY20369 | Ethanone, 1-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)- | AKOS022176150 | 4-Chloro-5-acetyl-1H-pyrrolo[2,3-d]pyrimidine | FT-0763742 | 1-(4-Chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethanone | DTXSID40732752 | 5-AC

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL12777831 | MFCD22205848 | AMY20369 | Ethanone, 1-(4-chloro-7H-pyrrolo[2, 3-d]pyrimidin-5-yl)- | AKOS022176150 | 4-Chloro-5-acetyl-1H-pyrrolo[2, 3-d]pyrimidine | FT-0763742 | 1-(4-Chloro-7H-pyrrolo[2, 3-d]pyrimidin-5-yl)ethanone | DTXSID40732752 | 5-AC

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(=O)C1=CNC2=C1C(=NC=N2)Cl
• IUPAC Name: 1-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethanone
• InChIKey: KXOFBMPFLUKIJL-UHFFFAOYSA-N
• INCHI: 1S/C8H6ClN3O/c1-4(13)5-2-10-8-6(5)7(9)11-3-12-8/h2-3H,1H3,(H,10,11,12)
• Isomeric SMILES: CC(=O)C1=CNC2=C1C(=NC=N2)Cl
• Alternate CAS: 1363381-59-2
• PubChem CID: 59729263
• Molecular Weight: 195.61

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolopyrimidines
      • Subclass Pyrrolo[2,3-d]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolopyrimidines
• Subclass: Pyrrolo[2,3-d]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolo[2,3-d]pyrimidines
• Alternative Parents: Aryl alkyl ketones Halopyrimidines Substituted pyrroles Aryl chlorides Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolo[2,3-d]pyrimidine - Aryl ketone - Aryl alkyl ketone - Halopyrimidine - Aryl chloride - Aryl halide - Pyrimidine - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Vinylogous amide - Ketone - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolo[2,3-d]pyrimidines. These are aromatic heteropolycyclic compounds containing a pyrrolo[2,3-d]pyrimidine ring system, which is an pyrrolopyrimidine isomers having the 3 ring nitrogen atoms at the 1-, 5-, and 7-positions.
• 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: 195.600 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 195.02 Da
• Monoisotopic Mass: 195.02 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 223.000
• 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