3-fluoro-5-(3-hydroxyprop-1-yn-1-yl)pyridine-2-carbonitrile

• ChemBase ID: 54462
• Molecular Formular: C9H5FN2O
• Molecular Mass: 176.1472032
• Monoisotopic Mass: 176.03859101
• SMILES: c1(cnc(c(c1)F)C#N)C#CCO
• Canonical SMILES: OCC#Cc1cnc(c(c1)F)C#N
• InChI: InChI=1S/C9H5FN2O/c10-8-4-7(2-1-3-13)6-12-9(8)5-11/h4,6,13H,3H2
• InChIKey: HPXMDUOFALQRHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-(3-hydroxyprop-1-yn-1-yl)pyridine-2-carbonitrile
• IUPAC Traditional name: 3-fluoro-5-(3-hydroxyprop-1-yn-1-yl)pyridine-2-carbonitrile
• Synonyms: 3-Fluoro-5-(3-hydroxyprop-1-yn-1-yl)picolinonitrile; 3-Fluoro-5-(3-hydroxyprop-1-yn-1-yl)-picolinonitrile; 3-Fluoro-5-(3-hydroxyprop-1-yn-1-yl)picolinonitrile

Database IDs

• MDL Number: MFCD17171329
• PubChem SID: 162059225
• PubChem CID: 49761585

CALCULATED PROPERTIES

• Acid pKa: 14.072472
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.84671605
• LogD (pH = 7.4): 0.846716
• Log P: 0.84671605
• Molar Refractivity: 41.9149 cm^3
• Polarizability: 16.047312 Å^3
• Polar Surface Area: 56.91 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): C9H5FN2O

DETAILS

Sigma Aldrich - ADE000148

Other Notes
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