5-bromo-2-(2,5-dimethyl-1H-pyrrol-1-yl)pyridine

• ChemBase ID: 67819
• Molecular Formular: C11H11BrN2
• Molecular Mass: 251.12244
• Monoisotopic Mass: 250.01056036
• SMILES: c1(ccc(cn1)Br)n1c(ccc1C)C
• Canonical SMILES: Brc1ccc(nc1)n1c(C)ccc1C
• InChI: InChI=1S/C11H11BrN2/c1-8-3-4-9(2)14(8)11-6-5-10(12)7-13-11/h3-7H,1-2H3
• InChIKey: QWMFKVNJIYNWII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(2,5-dimethyl-1H-pyrrol-1-yl)pyridine
• IUPAC Traditional name: 5-bromo-2-(2,5-dimethylpyrrol-1-yl)pyridine
• Synonyms: 5-Bromo-2-(2,5-dimethyl-1H-pyrrol-1-yl)pyridine

Database IDs

• CAS Number: 228710-82-5
• MDL Number: MFCD01125286
• PubChem SID: 162033554
• PubChem CID: 12043622

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7689736
• LogD (pH = 7.4): 2.769296
• Log P: 2.7693
• Molar Refractivity: 71.8892 cm^3
• Polarizability: 23.008636 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%