2,6-dichloro-7-methyl-7H-purine

• ChemBase ID: 13576
• Molecular Formular: C6H4Cl2N4
• Molecular Mass: 203.02876
• Monoisotopic Mass: 201.98130151
• SMILES: n1(cnc2nc(nc(c12)Cl)Cl)C
• Canonical SMILES: Clc1nc(Cl)c2c(n1)ncn2C
• InChI: InChI=1S/C6H4Cl2N4/c1-12-2-9-5-3(12)4(7)10-6(8)11-5/h2H,1H3
• InChIKey: HVMUWHZAZGTMJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-7-methyl-7H-purine
• IUPAC Traditional name: 2,6-dichloro-7-methylpurine
• Synonyms: 2,6-Dichloro-7-methylpurine; 2,6-Dichloro-7-methyl-7H-purine

Database IDs

• CAS Number: 2273-93-0
• MDL Number: MFCD00039690
• PubChem SID: 160976883
• PubChem CID: 75281

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.617386
• LogD (pH = 7.4): 1.6174457
• Log P: 1.6174464
• Molar Refractivity: 49.467 cm^3
• Polarizability: 18.026407 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%