6-Chloro-2-methoxy-7-deazapurine - ≥95% , CAS No.90057-08-2

CAS: 90057-08-2 Cat. No.: C337251 Molecular Weight: 183.6

GRADE & PURITY ≥95%

Synonyms

W-204030 | SCHEMBL1612468 | FT-0664756 | A902021 | AKOS006292916 | 4-chloro-2-methoxy-pyrrolo[2,3-d]pyrimidine | 4-chloro-2-methoxy-pyrrolo[2,3-d]pyr-imidine | DTXSID50422056 | 4-chloro-2-methoxy-7H-pyrrolo[2,3-d]pyrimidine | 6-Chloro-2-methoxy-7-deazapur

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

W-204030 | SCHEMBL1612468 | FT-0664756 | A902021 | AKOS006292916 | 4-chloro-2-methoxy-pyrrolo[2, 3-d]pyrimidine | 4-chloro-2-methoxy-pyrrolo[2, 3-d]pyr-imidine | DTXSID50422056 | 4-chloro-2-methoxy-7H-pyrrolo[2, 3-d]pyrimidine | 6-Chloro-2-methoxy-7-deazapur

Specifications & Purity

≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504764024
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764024
• Canonical Smiles: COC1=NC2=C(C=CN2)C(=N1)Cl
• IUPAC Name: 4-chloro-2-methoxy-7H-pyrrolo[2,3-d]pyrimidine
• InChIKey: SWQQJGKVGZQZDT-UHFFFAOYSA-N
• INCHI: 1S/C7H6ClN3O/c1-12-7-10-5(8)4-2-3-9-6(4)11-7/h2-3H,1H3,(H,9,10,11)
• Isomeric SMILES: COC1=NC2=C(C=CN2)C(=N1)Cl
• Molecular Weight: 183.6
• Reaxy-Rn: 4996892
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4996892&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: Halopyrimidines Alkyl aryl ethers Aryl chlorides Pyrroles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolo[2,3-d]pyrimidine - Alkyl aryl ether - Halopyrimidine - Aryl chloride - Aryl halide - Pyrimidine - Heteroaromatic compound - Pyrrole - Ether - Azacycle - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen 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

• Solubility: Soluble in Chloroform and Ethyl Acetate
• Melt Point(°C): 180-185° C
• Molecular Weight: 183.590 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 183.02 Da
• Monoisotopic Mass: 183.02 Da
• Topological Polar Surface Area: 50.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 169.000
• 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