2-fluoro-6-(pyrrolidin-1-yl)pyridine-4-carbaldehyde

• ChemBase ID: 51565
• Molecular Formular: C10H11FN2O
• Molecular Mass: 194.2055432
• Monoisotopic Mass: 194.0855412
• SMILES: c1c(nc(cc1C=O)N1CCCC1)F
• Canonical SMILES: O=Cc1cc(F)nc(c1)N1CCCC1
• InChI: InChI=1S/C10H11FN2O/c11-9-5-8(7-14)6-10(12-9)13-3-1-2-4-13/h5-7H,1-4H2
• InChIKey: QRFXSOBPZHNTNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-(pyrrolidin-1-yl)pyridine-4-carbaldehyde
• IUPAC Traditional name: 2-fluoro-6-(pyrrolidin-1-yl)pyridine-4-carbaldehyde
• Synonyms: 2-Fluoro-6-(pyrrolidin-1-yl)isonicotinaldehyde; 2-Fluoro-6-(pyrrolidin-1-yl)isonicotinaldehyde

Database IDs

• MDL Number: MFCD15530263
• PubChem SID: 162056328
• PubChem CID: 46318080

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.113007
• LogD (pH = 7.4): 2.1130073
• Log P: 2.1130073
• Molar Refractivity: 53.9993 cm^3
• Polarizability: 18.814333 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 - ADE000105

Other Notes
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