2-fluoro-6-(pyrrolidin-1-yl)pyridine-3-carbaldehyde

• ChemBase ID: 50592
• Molecular Formular: C10H11FN2O
• Molecular Mass: 194.2055432
• Monoisotopic Mass: 194.0855412
• SMILES: c1(c(nc(cc1)N1CCCC1)F)C=O
• Canonical SMILES: O=Cc1ccc(nc1F)N1CCCC1
• InChI: InChI=1S/C10H11FN2O/c11-10-8(7-14)3-4-9(12-10)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2
• InChIKey: PGLUHADCVQGJMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-(pyrrolidin-1-yl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 2-fluoro-6-(pyrrolidin-1-yl)pyridine-3-carbaldehyde
• Synonyms: 2-Fluoro-6-(pyrrolidin-1-yl)nicotinaldehyde; 2-Fluoro-6-(pyrrolidin-1-yl)nicotinaldehyde

Database IDs

• CAS Number: 1203499-23-3
• MDL Number: MFCD13563071
• PubChem SID: 162055355
• PubChem CID: 46318135

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1130068
• LogD (pH = 7.4): 2.1130073
• Log P: 2.1130073
• Molar Refractivity: 53.9993 cm^3
• Polarizability: 18.814726 Å^3
• Polar Surface Area: 33.2 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): C10H11FN2O

DETAILS

Sigma Aldrich - ADE000784

Other Notes
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