1-{furo[3,2-b]pyridin-6-yl}ethan-1-one

• ChemBase ID: 50662
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: c1(cnc2c(c1)occ2)C(=O)C
• Canonical SMILES: CC(=O)c1cnc2c(c1)occ2
• InChI: InChI=1S/C9H7NO2/c1-6(11)7-4-9-8(10-5-7)2-3-12-9/h2-5H,1H3
• InChIKey: IYGXFOJTFQFSMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{furo[3,2-b]pyridin-6-yl}ethan-1-one
• IUPAC Traditional name: 1-{furo[3,2-b]pyridin-6-yl}ethanone
• Synonyms: 1-(Furo[3,2-b]pyridin-6-yl)ethanone; 1-(Furo[3,2-b]pyridin-6-yl)ethanone

Database IDs

• CAS Number: 1203499-00-6
• MDL Number: MFCD13563103
• PubChem SID: 162055425
• PubChem CID: 46318207

CALCULATED PROPERTIES

• Acid pKa: 15.42724
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.85804576
• LogD (pH = 7.4): 0.85819274
• Log P: 0.85819465
• Molar Refractivity: 42.773 cm^3
• Polarizability: 17.553719 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C9H7NO2

DETAILS

Sigma Aldrich - ADE001202

Other Notes
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