2-(pyridin-2-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-ol

• ChemBase ID: 50372
• Molecular Formular: C11H10N4O
• Molecular Mass: 214.2233
• Monoisotopic Mass: 214.08546096
• SMILES: n1c(nc2c(c1O)CNC2)c1ncccc1
• Canonical SMILES: Oc1nc(nc2c1CNC2)c1ccccn1
• InChI: InChI=1S/C11H10N4O/c16-11-7-5-12-6-9(7)14-10(15-11)8-3-1-2-4-13-8/h1-4,12H,5-6H2,(H,14,15,16)
• InChIKey: PIWWAFQDYSHCIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-ol
• IUPAC Traditional name: 2-(pyridin-2-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-ol
• Synonyms: 2-(2-Pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]-pyrimidin-4-ol

Database IDs

• MDL Number: MFCD13562961
• PubChem SID: 162055135
• PubChem CID: 56832285

CALCULATED PROPERTIES

• Acid pKa: 11.530817
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4116052
• LogD (pH = 7.4): 0.32615945
• Log P: 1.3390561
• Molar Refractivity: 69.1793 cm^3
• Polarizability: 23.00625 Å^3
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false