8-methyl-7H-purine

• ChemBase ID: 291787
• Molecular Formular: C6H6N4
• Molecular Mass: 134.13864
• Monoisotopic Mass: 134.05924621
• SMILES: Cc1nc2c([nH]1)cncn2
• Canonical SMILES: Cc1nc2c([nH]1)cncn2
• InChI: InChI=1S/C6H6N4/c1-4-9-5-2-7-3-8-6(5)10-4/h2-3H,1H3,(H,7,8,9,10)
• InChIKey: UZQYFLWZKIMYKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-7H-purine; 8-methyl-9H-purine
• IUPAC Traditional name: 1H-purine, 8-methyl-; 8-methyl-9H-purine
• Synonyms: 8-Methyl-9H-purine

Database IDs

• CAS Number: 934-33-8
• PubChem SID: 180677318
• PubChem CID: 229270

CALCULATED PROPERTIES

• Acid pKa: 11.278123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18427105
• LogD (pH = 7.4): -0.17367351
• Log P: -0.17347957
• Molar Refractivity: 36.0261 cm^3
• Polarizability: 13.967745 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%