6-chloro-2,8-dimethyl-9H-purine

• ChemBase ID: 814566
• Molecular Formular: C7H7ClN4
• Molecular Mass: 182.61028
• Monoisotopic Mass: 182.03592392
• SMILES: c1(nc2c(nc(nc2[nH]1)C)Cl)C
• Canonical SMILES: Cc1nc(Cl)c2c(n1)[nH]c(n2)C
• InChI: InChI=1S/C7H7ClN4/c1-3-9-5-6(8)10-4(2)12-7(5)11-3/h1-2H3,(H,9,10,11,12)
• InChIKey: AOJUMUSJTUPQBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2,8-dimethyl-9H-purine
• IUPAC Traditional name: 6-chloro-2,8-dimethyl-9H-purine
• Synonyms: 6-chloro-2,8-dimethyl-9H-purine

Database IDs

• CAS Number: 100859-35-6

CALCULATED PROPERTIES

• Acid pKa: 10.159999
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.300682
• LogD (pH = 7.4): 1.3000505
• Log P: 1.3006984
• Molar Refractivity: 46.5166 cm^3
• Polarizability: 17.723246 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%