6-chloro-8-ethyl-9H-purine

• ChemBase ID: 804060
• Molecular Formular: C7H7ClN4
• Molecular Mass: 182.61028
• Monoisotopic Mass: 182.03592392
• SMILES: c1(nc2c(ncnc2[nH]1)Cl)CC
• Canonical SMILES: CCc1nc2c([nH]1)ncnc2Cl
• InChI: InChI=1S/C7H7ClN4/c1-2-4-11-5-6(8)9-3-10-7(5)12-4/h3H,2H2,1H3,(H,9,10,11,12)
• InChIKey: PNSVJHYYAASBNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-8-ethyl-9H-purine
• IUPAC Traditional name: 6-chloro-8-ethyl-9H-purine
• Synonyms: 6-CHLORO-8-ETHYL-9H-PURINE

Database IDs

• CAS Number: 92001-53-1

CALCULATED PROPERTIES

• Acid pKa: 10.025991
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3510634
• LogD (pH = 7.4): 1.3503733
• Log P: 1.3512781
• Molar Refractivity: 46.5191 cm^3
• Polarizability: 17.799189 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%