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

• ChemBase ID: 114796
• Molecular Formular: C8H9ClN4
• Molecular Mass: 196.63686
• Monoisotopic Mass: 196.05157399
• SMILES: n1(c2c(nc1)c(ncn2)Cl)C(C)C
• Canonical SMILES: Clc1ncnc2c1ncn2C(C)C
• InChI: InChI=1S/C8H9ClN4/c1-5(2)13-4-12-6-7(9)10-3-11-8(6)13/h3-5H,1-2H3
• InChIKey: RZIIMNOJHLWYNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07440137
• PubChem SID: 162099916
• PubChem CID: 414634

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5245383
• LogD (pH = 7.4): 1.5247341
• Log P: 1.5247366
• Molar Refractivity: 51.5156 cm^3
• Polarizability: 19.630787 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.70306

Product Information

• Purity: 95+%