6-ethynylfuro[3,2-b]pyridine

• ChemBase ID: 50654
• Molecular Formular: C9H5NO
• Molecular Mass: 143.1421
• Monoisotopic Mass: 143.03711379
• SMILES: c1c(cc2c(n1)cco2)C#C
• Canonical SMILES: C#Cc1cnc2c(c1)occ2
• InChI: InChI=1S/C9H5NO/c1-2-7-5-9-8(10-6-7)3-4-11-9/h1,3-6H
• InChIKey: JUJFZXIEHAJRBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethynylfuro[3,2-b]pyridine
• IUPAC Traditional name: 6-ethynylfuro[3,2-b]pyridine
• Synonyms: 6-Ethynylfuro[3,2-b]pyridine; 6-Ethynylfuro[3,2-b]pyridine

Database IDs

• CAS Number: 1203499-35-7
• MDL Number: MFCD13176655
• PubChem SID: 162055417
• PubChem CID: 46737949

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4511282
• LogD (pH = 7.4): 1.4513792
• Log P: 1.4513824
• Molar Refractivity: 37.5425 cm^3
• Polarizability: 16.409517 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C9H5NO

DETAILS

Sigma Aldrich - ADE001193

Other Notes
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