6-Benzylaminopurine hydrochloride - ≥98% , CAS No.162714-86-5

CAS: 162714-86-5 Cat. No.: B167716 Molecular Weight: 261.71 EC Number: 627-481-5

GRADE & PURITY ≥98%

Synonyms

6-Benzylaminopurine hydrochloride, plant cell culture tested, >=98% | SCHEMBL218732 | 6-Benzylaminopurine hydrochloride | BS-49874 | N-Benzyl-9H-purin-6-amine hydrochloride | FT-0620824 | N-Benzyl-9H-purin-6-aminehydrochloride | DTXSID30462379 | N-benzyl-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

6-Benzylaminopurine hydrochloride, plant cell culture tested, >=98% | SCHEMBL218732 | 6-Benzylaminopurine hydrochloride | BS-49874 | N-Benzyl-9H-purin-6-amine hydrochloride | FT-0620824 | N-Benzyl-9H-purin-6-aminehydrochloride | DTXSID30462379 | N-benzyl-

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504766299
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766299
• Canonical Smiles: C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3.Cl
• IUPAC Name: N-benzyl-7H-purin-6-amine;hydrochloride
• InChIKey: VQVCNMLGIVVDOS-UHFFFAOYSA-N
• INCHI: 1S/C12H11N5.ClH/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11;/h1-5,7-8H,6H2,(H2,13,14,15,16,17);1H
• Isomeric SMILES: C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3.Cl
• Molecular Weight: 261.71
• Reaxy-Rn: 32257368
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=32257368&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyrimidines
      • Subclass Purines and purine derivatives
        • Level5 6-aminopurines
          • Level6 6-alkylaminopurines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: 6-aminopurines
• Direct Parent: 6-alkylaminopurines
• Alternative Parents: Benzylamines Aminopyrimidines and derivatives Imidolactams Imidazoles Heteroaromatic compounds Azacyclic compounds Hydrochlorides Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-alkylaminopurine - Benzylamine - Aminopyrimidine - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Imidolactam - Heteroaromatic compound - Imidazole - Azole - Azacycle - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Amine - Hydrochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 6-alkylaminopurines. These are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
• 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: 261.709 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 261.078 Da
• Monoisotopic Mass: 261.078 Da
• Topological Polar Surface Area: 66.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 241.000
• 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: 2

XLogP3