3-bromo-2-fluoro-4-iodo-6-(pyrrolidin-1-yl)pyridine

• ChemBase ID: 51634
• Molecular Formular: C9H9BrFIN2
• Molecular Mass: 370.9880332
• Monoisotopic Mass: 369.89778652
• SMILES: c1(c(nc(cc1I)N1CCCC1)F)Br
• Canonical SMILES: Brc1c(I)cc(nc1F)N1CCCC1
• InChI: InChI=1S/C9H9BrFIN2/c10-8-6(12)5-7(13-9(8)11)14-3-1-2-4-14/h5H,1-4H2
• InChIKey: AXJXEMONAZPBNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-fluoro-4-iodo-6-(pyrrolidin-1-yl)pyridine
• IUPAC Traditional name: 3-bromo-2-fluoro-4-iodo-6-(pyrrolidin-1-yl)pyridine
• Synonyms: 3-Bromo-2-fluoro-4-iodo-6-(pyrrolidin-1-yl)pyridine; 3-Bromo-2-fluoro-4-iodo-6-(pyrrolidin-1-yl)-pyridine; 3-Bromo-2-fluoro-4-iodo-6-(pyrrolidin-1-yl)pyridine

Database IDs

• CAS Number: 1228666-20-3
• MDL Number: MFCD15530305
• PubChem SID: 162056397
• PubChem CID: 46318168

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0982018
• LogD (pH = 7.4): 4.0982018
• Log P: 4.0982018
• Molar Refractivity: 68.4006 cm^3
• Polarizability: 25.339226 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): C9H9BrFIN2

DETAILS

Sigma Aldrich - ADE000823

Other Notes
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