9-methyl-9H-purin-6-ol

• ChemBase ID: 114794
• Molecular Formular: C6H6N4O
• Molecular Mass: 150.13804
• Monoisotopic Mass: 150.05416083
• SMILES: c12ncn(c1ncnc2O)C
• Canonical SMILES: Oc1ncnc2c1ncn2C
• InChI: InChI=1S/C6H6N4O/c1-10-3-9-4-5(10)7-2-8-6(4)11/h2-3H,1H3,(H,7,8,11)
• InChIKey: PESGUQRDJASXOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-9H-purin-6-ol
• IUPAC Traditional name: 9-methylpurin-6-ol
• Synonyms: 9-Methyl-9H-purin-6-ol

Database IDs

• CAS Number: 875-31-0
• MDL Number: MFCD00127899
• PubChem SID: 162100332
• PubChem CID: 136683

CALCULATED PROPERTIES

• Acid pKa: 11.721271
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2180211
• LogD (pH = 7.4): 0.21800351
• Log P: 0.21802397
• Molar Refractivity: 38.7765 cm^3
• Polarizability: 14.612089 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 6.0E-5

Product Information

• Purity: 95+%