2-fluoro-4-(1,3-oxazol-5-yl)-6-(pyrrolidin-1-yl)pyridine

• ChemBase ID: 51572
• Molecular Formular: C12H12FN3O
• Molecular Mass: 233.2415832
• Monoisotopic Mass: 233.09644024
• SMILES: c1c(nc(cc1c1cnco1)N1CCCC1)F
• Canonical SMILES: Fc1nc(cc(c1)c1cnco1)N1CCCC1
• InChI: InChI=1S/C12H12FN3O/c13-11-5-9(10-7-14-8-17-10)6-12(15-11)16-3-1-2-4-16/h5-8H,1-4H2
• InChIKey: QNXFTNGMBGFVPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-(1,3-oxazol-5-yl)-6-(pyrrolidin-1-yl)pyridine
• IUPAC Traditional name: 2-fluoro-4-(1,3-oxazol-5-yl)-6-(pyrrolidin-1-yl)pyridine
• Synonyms: 5-(2-Fluoro-6-(pyrrolidin-1-yl)pyridin-4-yl)oxazole; 5-(2-Fluoro-6-(pyrrolidin-1-yl)pyridin-4-yl)-oxazole; 5-(2-Fluoro-6-(pyrrolidin-1-yl)pyridin-4-yl)oxazole

Database IDs

• MDL Number: MFCD16628212
• PubChem SID: 162056335
• PubChem CID: 49761564

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9096179
• LogD (pH = 7.4): 1.9096227
• Log P: 1.9096227
• Molar Refractivity: 63.1384 cm^3
• Polarizability: 23.811646 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H12FN3O

DETAILS

Sigma Aldrich - ADE000112

Other Notes
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