methyl 2-fluoro-6-(pyrrolidin-1-yl)pyridine-3-carboxylate

• ChemBase ID: 51607
• Molecular Formular: C11H13FN2O2
• Molecular Mass: 224.2315232
• Monoisotopic Mass: 224.09610589
• SMILES: c1(c(nc(cc1)N1CCCC1)F)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(nc1F)N1CCCC1
• InChI: InChI=1S/C11H13FN2O2/c1-16-11(15)8-4-5-9(13-10(8)12)14-6-2-3-7-14/h4-5H,2-3,6-7H2,1H3
• InChIKey: VRYUNSCOULEJPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-fluoro-6-(pyrrolidin-1-yl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-fluoro-6-(pyrrolidin-1-yl)pyridine-3-carboxylate
• Synonyms: Methyl 2-fluoro-6-(pyrrolidin-1-yl)nicotinate; Methyl 2-fluoro-6-(pyrrolidin-1-yl)nicotinate

Database IDs

• MDL Number: MFCD15530279
• PubChem SID: 162056370
• PubChem CID: 46318144

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4039817
• LogD (pH = 7.4): 2.403982
• Log P: 2.403982
• Molar Refractivity: 59.4406 cm^3
• Polarizability: 21.375399 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H13FN2O2

DETAILS

Sigma Aldrich - ADE000795

Other Notes
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