1-{5-methylfuro[3,2-b]pyridin-2-yl}ethan-1-one

• ChemBase ID: 286220
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c1(cc2nc(ccc2o1)C)C(=O)C
• Canonical SMILES: Cc1ccc2c(n1)cc(o2)C(=O)C
• InChI: InChI=1S/C10H9NO2/c1-6-3-4-9-8(11-6)5-10(13-9)7(2)12/h3-5H,1-2H3
• InChIKey: CUJVUFYITJDPDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-methylfuro[3,2-b]pyridin-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{5-methylfuro[3,2-b]pyridin-2-yl}ethanone
• Synonyms: 1-{5-methylfuro[3,2-b]pyridin-2-yl}ethan-1-one

Database IDs

• MDL Number: MFCD21602744
• PubChem SID: 180671751
• PubChem CID: 73994829

CALCULATED PROPERTIES

• Acid pKa: 14.30548
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.906938
• LogD (pH = 7.4): 0.90953267
• Log P: 0.9095659
• Molar Refractivity: 47.242 cm^3
• Polarizability: 19.322805 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.65

Product Information

• Purity: 95%