4-hydroxy-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one

• ChemBase ID: 64910
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: [nH]1c(=O)cc(c2c1CCC2)O
• Canonical SMILES: Oc1cc(=O)[nH]c2c1CCC2
• InChI: InChI=1S/C8H9NO2/c10-7-4-8(11)9-6-3-1-2-5(6)7/h4H,1-3H2,(H2,9,10,11)
• InChIKey: SCDZKHFXHRNLQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• IUPAC Traditional name: 4-hydroxy-1H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• Synonyms: 1,5,6,7-Tetrahydro-4-hydroxy-2H-cyclopenta[b]pyridin-2-one; 4-Hydroxy-6,7-dihydro-1H-cyclopenta[b]pyridin-2(5H)-one

Database IDs

• CAS Number: 55618-81-0
• MDL Number: MFCD09908208
• PubChem SID: 162030649
• PubChem CID: 54683785

CALCULATED PROPERTIES

• Acid pKa: 9.0614805
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.121959694
• LogD (pH = 7.4): 0.11271724
• Log P: 0.122078806
• Molar Refractivity: 42.7605 cm^3
• Polarizability: 15.372058 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%