5H,6H,7H-cyclopenta[b]pyridin-1-ium-1-olate

• ChemBase ID: 241068
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: [n+]1(c2c(CCC2)ccc1)[O-]
• Canonical SMILES: [O-][n+]1cccc2c1CCC2
• InChI: InChI=1S/C8H9NO/c10-9-6-2-4-7-3-1-5-8(7)9/h2,4,6H,1,3,5H2
• InChIKey: BSLCBYOXMDACSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H-cyclopenta[b]pyridin-1-ium-1-olate
• IUPAC Traditional name: 5H,6H,7H-cyclopenta[b]pyridin-1-ium-1-olate
• Synonyms: 5H,6H,7H-cyclopenta[b]pyridin-1-ium-1-olate

Database IDs

• MDL Number: MFCD11110318
• PubChem SID: 164296978
• PubChem CID: 13153315

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7847318
• LogD (pH = 7.4): 0.784782
• Log P: 0.78478265
• Molar Refractivity: 40.4718 cm^3
• Polarizability: 14.529775 Å^3
• Polar Surface Area: 25.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.222

Product Information

• Purity: 95%