2,4-Dichloro-7H-pyrrolo[2,3-d]pyrimidine-7-carboxylic acid tert-butyl ester , CAS No.1038588-24-7

CAS: 1038588-24-7 Cat. No.: D165579 Molecular Weight: 288.13 EC Number: 110-802-3

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1C=CC2=C1N=C(N=C2Cl)Cl
• IUPAC Name: tert-butyl 2,4-dichloropyrrolo[2,3-d]pyrimidine-7-carboxylate
• InChIKey: VLWHADKTLVXEID-UHFFFAOYSA-N
• INCHI: 1S/C11H11Cl2N3O2/c1-11(2,3)18-10(17)16-5-4-6-7(12)14-9(13)15-8(6)16/h4-5H,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1C=CC2=C1N=C(N=C2Cl)Cl
• Molecular Weight: 288.13
• Reaxy-Rn: 18581110
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18581110&ln=

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: Pyrrole carboxylic acids and derivatives 2-halopyrimidines Substituted pyrroles Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolo[2,3-d]pyrimidine - Pyrrole-1-carboxylic acid or derivatives - 2-halopyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Pyrimidine - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - 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: 288.130 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 287.023 Da
• Monoisotopic Mass: 287.023 Da
• Topological Polar Surface Area: 57.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 335.000
• 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