6,8-dichloro-7H-purine

• ChemBase ID: 813210
• Molecular Formular: C5H2Cl2N4
• Molecular Mass: 189.00218
• Monoisotopic Mass: 187.96565144
• SMILES: c1([nH]c2c(ncnc2n1)Cl)Cl
• Canonical SMILES: Clc1[nH]c2c(n1)ncnc2Cl
• InChI: InChI=1S/C5H2Cl2N4/c6-3-2-4(9-1-8-3)11-5(7)10-2/h1H,(H,8,9,10,11)
• InChIKey: JQEATMFRJLJEIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dichloro-7H-purine
• IUPAC Traditional name: 6,8-dichloro-7H-purine
• Synonyms: 6,8-DICHLOROPURINE

Database IDs

• CAS Number: 19916-15-5

CALCULATED PROPERTIES

• Log P: 1.3992344
• Molar Refractivity: 44.0976 cm^3
• Polarizability: 16.250858 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 6.0214095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3006468
• LogD (pH = 7.4): 0.5972246

PROPERTIES

Product Information

• Purity: 98%