6-phenyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-diol

• ChemBase ID: 53311
• Molecular Formular: C12H9N3O2
• Molecular Mass: 227.21876
• Monoisotopic Mass: 227.06947654
• SMILES: c1(nc(c2c(n1)cc([nH]2)c1ccccc1)O)O
• Canonical SMILES: Oc1nc2cc([nH]c2c(n1)O)c1ccccc1
• InChI: InChI=1S/C12H9N3O2/c16-11-10-9(14-12(17)15-11)6-8(13-10)7-4-2-1-3-5-7/h1-6,13H,(H2,14,15,16,17)
• InChIKey: SHQYZHCVGVXICO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-diol
• IUPAC Traditional name: 6-phenyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-diol
• Synonyms: 6-Phenyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-diol

Database IDs

• CAS Number: 34771-39-6
• MDL Number: MFCD17011878
• PubChem SID: 162058074
• PubChem CID: 10537274

CALCULATED PROPERTIES

• Acid pKa: 11.761123
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.7676868
• LogD (pH = 7.4): 2.7676706
• Log P: 2.767687
• Molar Refractivity: 62.6718 cm^3
• Polarizability: 25.94218 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%