1-[2-methoxy-6-(pyrrolidin-1-yl)pyridin-3-yl]ethan-1-one

• ChemBase ID: 51554
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: c1(c(nc(cc1)N1CCCC1)OC)C(=O)C
• Canonical SMILES: COc1nc(ccc1C(=O)C)N1CCCC1
• InChI: InChI=1S/C12H16N2O2/c1-9(15)10-5-6-11(13-12(10)16-2)14-7-3-4-8-14/h5-6H,3-4,7-8H2,1-2H3
• InChIKey: OTZBSFUABFFMTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methoxy-6-(pyrrolidin-1-yl)pyridin-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-methoxy-6-(pyrrolidin-1-yl)pyridin-3-yl]ethanone
• Synonyms: 1-(2-Methoxy-6-(pyrrolidin-1-yl)pyridin-3-yl)ethanone; 1-(2-Methoxy-6-(pyrrolidin-1-yl)pyridin-3-yl)-ethanone; 1-(2-Methoxy-6-(pyrrolidin-1-yl)pyridin-3-yl)ethanone

Database IDs

• MDL Number: MFCD15530252
• PubChem SID: 162056317
• PubChem CID: 46318069

CALCULATED PROPERTIES

• Acid pKa: 15.623924
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8558952
• LogD (pH = 7.4): 1.8582755
• Log P: 1.858306
• Molar Refractivity: 63.3637 cm^3
• Polarizability: 23.472492 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): C12H16N2O2

DETAILS

Sigma Aldrich - ADE000093

Other Notes
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