7-hydroxy-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 294903
• Molecular Formular: C7H6N2O2
• Molecular Mass: 150.13474
• Monoisotopic Mass: 150.04292744
• SMILES: O=C1NC(O)c2ncccc12
• Canonical SMILES: OC1NC(=O)c2c1nccc2
• InChI: InChI=1S/C7H6N2O2/c10-6-4-2-1-3-8-5(4)7(11)9-6/h1-3,7,11H,(H,9,10)
• InChIKey: BFURQWSCFPJMCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 7-hydroxy-6H,7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 7-Hydroxy-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

Database IDs

• CAS Number: 115012-09-4
• MDL Number: MFCD12924078
• PubChem SID: 180680434
• PubChem CID: 13929516

CALCULATED PROPERTIES

• Acid pKa: 12.000214
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6267814
• LogD (pH = 7.4): -0.6261693
• Log P: -0.6261507
• Molar Refractivity: 37.107 cm^3
• Polarizability: 14.056261 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%