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

• ChemBase ID: 51563
• Molecular Formular: C9H10BrFN2
• Molecular Mass: 245.0915032
• Monoisotopic Mass: 244.00113855
• SMILES: c1(c(nc(cc1)N1CCCC1)F)Br
• Canonical SMILES: Fc1nc(ccc1Br)N1CCCC1
• InChI: InChI=1S/C9H10BrFN2/c10-7-3-4-8(12-9(7)11)13-5-1-2-6-13/h3-4H,1-2,5-6H2
• InChIKey: LMZXGFVWFGHXJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15530261
• PubChem SID: 162056326
• PubChem CID: 46318078

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1692574
• LogD (pH = 7.4): 3.1692574
• Log P: 3.1692574
• Molar Refractivity: 55.0381 cm^3
• Polarizability: 19.834208 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): C9H10BrFN2

DETAILS

Sigma Aldrich - ADE000103

Other Notes
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