3-{furo[3,2-b]pyridin-6-yl}prop-2-yn-1-ol

• ChemBase ID: 51682
• Molecular Formular: C10H7NO2
• Molecular Mass: 173.16808
• Monoisotopic Mass: 173.04767847
• SMILES: c1(cnc2c(c1)occ2)C#CCO
• Canonical SMILES: OCC#Cc1cnc2c(c1)occ2
• InChI: InChI=1S/C10H7NO2/c12-4-1-2-8-6-10-9(11-7-8)3-5-13-10/h3,5-7,12H,4H2
• InChIKey: WDLPHXMCBCZIAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15530315
• PubChem SID: 162056445
• PubChem CID: 46318200

CALCULATED PROPERTIES

• Acid pKa: 14.077167
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0068051
• LogD (pH = 7.4): 1.0070382
• Log P: 1.0070413
• Molar Refractivity: 44.818 cm^3
• Polarizability: 18.851652 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C10H7NO2

DETAILS

Sigma Aldrich - ADE001153

Other Notes
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