5-ethynyl-3-fluoro-2-methoxypyridine

• ChemBase ID: 97788
• Molecular Formular: C8H6FNO
• Molecular Mass: 151.1377432
• Monoisotopic Mass: 151.04334204
• SMILES: n1c(c(cc(c1)C#C)F)OC
• Canonical SMILES: COc1ncc(cc1F)C#C
• InChI: InChI=1S/C8H6FNO/c1-3-6-4-7(9)8(11-2)10-5-6/h1,4-5H,2H3
• InChIKey: JRUDNZBDERDKQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethynyl-3-fluoro-2-methoxypyridine
• IUPAC Traditional name: 5-ethynyl-3-fluoro-2-methoxypyridine
• Synonyms: (5-Fluoro-6-methoxypyridin-3-yl)acetylene; 5-Ethynyl-3-fluoropyridin-2-yl methyl ether; 5-Ethynyl-3-fluoro-2-methoxypyridine

Database IDs

• PubChem SID: 162104983
• PubChem CID: 71300085

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4858962
• LogD (pH = 7.4): 1.4858968
• Log P: 1.4858968
• Molar Refractivity: 36.0665 cm^3
• Polarizability: 14.23418 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon