7-phenylpteridin-4-ol

• ChemBase ID: 114821
• Molecular Formular: C12H8N4O
• Molecular Mass: 224.21812
• Monoisotopic Mass: 224.0698109
• SMILES: c12c(nc(cn1)c1ccccc1)ncnc2O
• Canonical SMILES: Oc1ncnc2c1ncc(n2)c1ccccc1
• InChI: InChI=1S/C12H8N4O/c17-12-10-11(14-7-15-12)16-9(6-13-10)8-4-2-1-3-5-8/h1-7H,(H,14,15,16,17)
• InChIKey: CDPVXHVRRKILEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-phenylpteridin-4-ol
• IUPAC Traditional name: 7-phenylpteridin-4-ol
• Synonyms: 7-Phenyl-pteridin-4-ol

Database IDs

• MDL Number: MFCD00234772
• PubChem SID: 162099692
• PubChem CID: 5409007

CALCULATED PROPERTIES

• Acid pKa: 10.488765
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0245295
• LogD (pH = 7.4): 2.0241923
• Log P: 2.0245404
• Molar Refractivity: 62.7461 cm^3
• Polarizability: 25.182043 Å^3
• Polar Surface Area: 71.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.52559

Product Information

• Purity: 95+%