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

• ChemBase ID: 114809
• Molecular Formular: C8H9ClN4
• Molecular Mass: 196.63686
• Monoisotopic Mass: 196.05157399
• SMILES: n1(c2nc(ncc2nc1)Cl)C(C)C
• Canonical SMILES: Clc1ncc2c(n1)n(cn2)C(C)C
• InChI: InChI=1S/C8H9ClN4/c1-5(2)13-4-11-6-3-10-8(9)12-7(6)13/h3-5H,1-2H3
• InChIKey: RIBKWYDHQVKCIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07440152
• PubChem SID: 162101074
• PubChem CID: 7147175

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6089112
• LogD (pH = 7.4): 1.6090631
• Log P: 1.609065
• Molar Refractivity: 51.1481 cm^3
• Polarizability: 19.665447 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.66606

Product Information

• Purity: 95+%