2,6-dichloro-9-(propan-2-yl)-9H-purine

• ChemBase ID: 167076
• Molecular Formular: C8H8Cl2N4
• Molecular Mass: 231.08192
• Monoisotopic Mass: 230.01260164
• SMILES: c1(nc(nc2c1ncn2C(C)C)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)c2c(n1)n(cn2)C(C)C
• InChI: InChI=1S/C8H8Cl2N4/c1-4(2)14-3-11-5-6(9)12-8(10)13-7(5)14/h3-4H,1-2H3
• InChIKey: GKEFDRUWUYSFGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-9-(propan-2-yl)-9H-purine
• IUPAC Traditional name: 2,6-dichloro-9-isopropylpurine
• Synonyms: 2,6-Dichloro-9-(1-methylethyl)-9H-purine; 2,6-Dichloro-9-isopropylpurine

Database IDs

• CAS Number: 203436-45-7
• PubChem SID: 162261209
• PubChem CID: 11218490

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4332862
• LogD (pH = 7.4): 2.433287
• Log P: 2.433287
• Molar Refractivity: 57.0142 cm^3
• Polarizability: 21.683002 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Ethyl Acetate; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 150-151°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D434870

Bohemine cyclin-dependent kinase inhibitor for the treatment of leukemia or other cancer.

REFERENCES

• Malumbres, M., et al.: Biol. Chem., 381 827 (2000)
• Li, M., et al.: J. Biol. Chem., 277, 46385 (2000)
• Li, M., et al.: J. Biol. Chem., 279, 17459 (2004).