2-tert-butyl-6-chloro-9H-purine

• ChemBase ID: 813758
• Molecular Formular: C9H11ClN4
• Molecular Mass: 210.66344
• Monoisotopic Mass: 210.06722405
• SMILES: c1nc2c(nc(nc2[nH]1)C(C)(C)C)Cl
• Canonical SMILES: Clc1nc(nc2c1nc[nH]2)C(C)(C)C
• InChI: InChI=1S/C9H11ClN4/c1-9(2,3)8-13-6(10)5-7(14-8)12-4-11-5/h4H,1-3H3,(H,11,12,13,14)
• InChIKey: YHTFVYWJMQPKDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-6-chloro-9H-purine
• IUPAC Traditional name: 2-tert-butyl-6-chloro-9H-purine
• Synonyms: 2-tert-butyl-6-chloro-9H-purine

Database IDs

• CAS Number: 733736-31-7

CALCULATED PROPERTIES

• Acid pKa: 9.5395155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.838339
• LogD (pH = 7.4): 2.8355315
• Log P: 2.8383777
• Molar Refractivity: 55.7783 cm^3
• Polarizability: 21.46536 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%