9-Benzyl-6-chloro-7-deazapurine - ≥95%(HPLC) , CAS No.16019-34-4

CAS: 16019-34-4 Cat. No.: B345978 Molecular Weight: 243.69

GRADE & PURITY ≥95%(HPLC)

Synonyms

DTXSID80569786 | AKOS025404368 | 7-BENZYL-4-CHLORO-7H-PYRROLO[2,3-D] PYRIMIDINE | 7-Benzyl-4-chloro-7H-pyrrolo[2.3-d]pyrimidine | A906589 | AB3073 | KMWWCJXJJNHTQL-UHFFFAOYSA-N | MFCD09953011 | 9-Benzyl-6-chloro-7-deazapurine | SCHEMBL3541053 | 7-Benzyl-4

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

DTXSID80569786 | AKOS025404368 | 7-BENZYL-4-CHLORO-7H-PYRROLO[2, 3-D] PYRIMIDINE | 7-Benzyl-4-chloro-7H-pyrrolo[2.3-d]pyrimidine | A906589 | AB3073 | KMWWCJXJJNHTQL-UHFFFAOYSA-N | MFCD09953011 | 9-Benzyl-6-chloro-7-deazapurine | SCHEMBL3541053 | 7-Benzyl-4

Specifications & Purity

≥95%(HPLC)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥95%(HPLC)

Names and Identifiers

• Pubchem Sid: 504767788
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767788
• Canonical Smiles: C1=CC=C(C=C1)CN2C=CC3=C2N=CN=C3Cl
• IUPAC Name: 7-benzyl-4-chloropyrrolo[2,3-d]pyrimidine
• InChIKey: KMWWCJXJJNHTQL-UHFFFAOYSA-N
• INCHI: 1S/C13H10ClN3/c14-12-11-6-7-17(13(11)16-9-15-12)8-10-4-2-1-3-5-10/h1-7,9H,8H2
• Isomeric SMILES: C1=CC=C(C=C1)CN2C=CC3=C2N=CN=C3Cl
• Molecular Weight: 243.69
• Reaxy-Rn: 615552
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=615552&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 Substituted pyrroles Benzene and substituted derivatives Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolo[2,3-d]pyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Azacycle - Organonitrogen compound - Organochloride - Organic nitrogen compound - Organohalogen compound - Hydrocarbon derivative - 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: 243.690 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 243.056 Da
• Monoisotopic Mass: 243.056 Da
• Topological Polar Surface Area: 30.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 255.000
• 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