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

• ChemBase ID: 50545
• Molecular Formular: C9H10FIN2
• Molecular Mass: 292.0919732
• Monoisotopic Mass: 291.98727455
• SMILES: c1(c(nc(cc1)N1CCCC1)F)I
• Canonical SMILES: Fc1nc(ccc1I)N1CCCC1
• InChI: InChI=1S/C9H10FIN2/c10-9-7(11)3-4-8(12-9)13-5-1-2-6-13/h3-4H,1-2,5-6H2
• InChIKey: QGVGKWCABZEKJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1203499-32-4
• MDL Number: MFCD13176639
• PubChem SID: 162055308
• PubChem CID: 46318097

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3294492
• LogD (pH = 7.4): 3.3294494
• Log P: 3.3294494
• Molar Refractivity: 60.7778 cm^3
• Polarizability: 22.208899 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H10FIN2

DETAILS

Sigma Aldrich - ADE000730

Other Notes
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