2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-ol

• ChemBase ID: 50435
• Molecular Formular: C12H11N3O
• Molecular Mass: 213.23524
• Monoisotopic Mass: 213.09021199
• SMILES: n1c(nc2c(c1O)CNC2)c1ccccc1
• Canonical SMILES: Oc1nc(nc2c1CNC2)c1ccccc1
• InChI: InChI=1S/C12H11N3O/c16-12-9-6-13-7-10(9)14-11(15-12)8-4-2-1-3-5-8/h1-5,13H,6-7H2,(H,14,15,16)
• InChIKey: LUGACZOWTBRIFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-ol
• IUPAC Traditional name: 2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-ol
• Synonyms: 2-Phenyl-6,7-dihydro-5H-pyrrolo-[3,4-d]pyrimidin-4-ol

Database IDs

• MDL Number: MFCD13562999
• PubChem SID: 162055198
• PubChem CID: 56832289

CALCULATED PROPERTIES

• Acid pKa: 11.717396
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5892612
• LogD (pH = 7.4): 1.1438985
• Log P: 2.1857102
• Molar Refractivity: 71.7082 cm^3
• Polarizability: 23.898281 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false