6-chloro-8-(propan-2-yl)-9H-purine

• ChemBase ID: 815462
• Molecular Formular: C8H9ClN4
• Molecular Mass: 196.63686
• Monoisotopic Mass: 196.05157399
• SMILES: c1(nc2c(ncnc2[nH]1)Cl)C(C)C
• Canonical SMILES: CC(c1nc2c([nH]1)ncnc2Cl)C
• InChI: InChI=1S/C8H9ClN4/c1-4(2)7-12-5-6(9)10-3-11-8(5)13-7/h3-4H,1-2H3,(H,10,11,12,13)
• InChIKey: CCXLFOMHQCRYGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-8-(propan-2-yl)-9H-purine
• IUPAC Traditional name: 6-chloro-8-isopropyl-9H-purine
• Synonyms: 6-chloro-8-isopropyl-9H-purine

Database IDs

• CAS Number: 92001-54-2

CALCULATED PROPERTIES

• Acid pKa: 9.900466
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8940469
• LogD (pH = 7.4): 1.8930577
• Log P: 1.8942645
• Molar Refractivity: 51.0936 cm^3
• Polarizability: 19.63086 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%