1-(4-Chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine - Reagent grade , CAS No.6289-04-9

CAS: 6289-04-9 Cat. No.: C479270 Molecular Weight: 245.67 EC Number: 109-490-1

GRADE & PURITY Reagent Grade

Synonyms

DTXSID30277763 | 1-(4-Chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, AldrichCPR | SCHEMBL13790297 | NSC11622 | NSC-11622 | 1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine | NSC3955 | NSC-3955 | AKOS004121725 | MFCD08446363 | 1-(4-chlorophenyl)-1h-p

Storage

Room temperature

Specifications

Synonyms

DTXSID30277763 | 1-(4-Chlorophenyl)-1H-pyrazolo[3, 4-d]pyrimidin-4-amine, AldrichCPR | SCHEMBL13790297 | NSC11622 | NSC-11622 | 1-(4-chlorophenyl)pyrazolo[3, 4-d]pyrimidin-4-amine | NSC3955 | NSC-3955 | AKOS004121725 | MFCD08446363 | 1-(4-chlorophenyl)-1h-p

Specifications & Purity

Reagent grade

Storage

Room temperature

Grade

Reagent Grade

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1N2C3=NC=NC(=C3C=N2)N)Cl
• IUPAC Name: 1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
• InChIKey: NTRNCDBHKIJOLA-UHFFFAOYSA-N
• INCHI: 1S/C11H8ClN5/c12-7-1-3-8(4-2-7)17-11-9(5-16-17)10(13)14-6-15-11/h1-6H,(H2,13,14,15)
• Isomeric SMILES: C1=CC(=CC=C1N2C3=NC=NC(=C3C=N2)N)Cl
• Molecular Weight: 245.67
• Reaxy-Rn: 225882
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=225882&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Pyrazolo[3,4-d]pyrimidines Chlorobenzenes Aminopyrimidines and derivatives Imidolactams Aryl chlorides Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - Pyrazolo[3,4-d]pyrimidine - Pyrazolopyrimidine - Aminopyrimidine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Imidolactam - Heteroaromatic compound - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Primary amine - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• 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

• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Molecular Weight: 245.670 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 245.047 Da
• Monoisotopic Mass: 245.047 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 269.000
• 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