1312236-32-0

Basic information

• Product Name: 6-benzylamino-7H-purin-3-ium p-toluenesulfonate
• CAS NO: 1312236-32-0
• Molecular Weight: 397.458
• Mol File: 1312236-32-0.mol

Chemical Properties

• CAS DataBase Reference: 6-benzylamino-7H-purin-3-ium p-toluenesulfonate(CAS DataBase Reference)
• NIST Chemistry Reference: 6-benzylamino-7H-purin-3-ium p-toluenesulfonate(1312236-32-0)
• EPA Substance Registry System: 6-benzylamino-7H-purin-3-ium p-toluenesulfonate(1312236-32-0)

Safety Data

• Hazardous Substances Data: 1312236-32-0(Hazardous Substances Data)

Upstream product

• 1214-39-7 6-benzylaminopurine 
• 104-15-4 toluene-4-sulfonic acid 

Relevant articles and documents

Supramolecular patterns in benzyladeninium p-toluenesulfonate

In the title compound (systematic name: 6-benzylamino-7H-purin-3-ium p-toluene-sulfonate), C12H12N5 +·C7H7O3S-, the adenine moiety exists as the N 3-protonated N 7 - H tautomer. The dihedral angle between the adenine ring system and the phenyl ring is 82.76 (11)°. Two of the sulfonate O atoms form C - H...O and N - H...O hydrogen bonds with the H atoms on the N and C atoms in the 3- and 8-positions, respectively, of the adenine moiety, leading to a zigzag chain. Two anti-parallel zigzag chains are linked by the remaining sulfonate O atom through Hoogsteen-site H atoms (i.e. those on the N atoms in the 6- and 7-positions) of the adenine moiety, leading to a double chain. An annulus formed by a pair of inversion-related anions and cations has been identified. An intra-molecular toluene-sulfonate-phenyl C - H...π inter-action is also present.