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

• ChemBase ID: 114795
• Molecular Formular: C7H7ClN4
• Molecular Mass: 182.61028
• Monoisotopic Mass: 182.03592392
• SMILES: c12ncn(c1ncnc2Cl)CC
• Canonical SMILES: CCn1cnc2c1ncnc2Cl
• InChI: InChI=1S/C7H7ClN4/c1-2-12-4-11-5-6(8)9-3-10-7(5)12/h3-4H,2H2,1H3
• InChIKey: YSKHRCGNQFWRFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-9-ethyl-9H-purine
• IUPAC Traditional name: 6-chloro-9-ethylpurine
• Synonyms: 6-Chloro-9-ethyl-9H-purine

Database IDs

• CAS Number: 5462-86-2
• MDL Number: MFCD07440136
• PubChem SID: 162099792
• PubChem CID: 226068

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1079568
• LogD (pH = 7.4): 1.108159
• Log P: 1.1081616
• Molar Refractivity: 47.0968 cm^3
• Polarizability: 17.799015 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.24106

Product Information

• Purity: 95+%