3-bromo-2-(2-ethoxyethoxy)pyridine

• ChemBase ID: 276436
• Molecular Formular: C9H12BrNO2
• Molecular Mass: 246.10108
• Monoisotopic Mass: 245.00514063
• SMILES: c1(ncccc1Br)OCCOCC
• Canonical SMILES: CCOCCOc1ncccc1Br
• InChI: InChI=1S/C9H12BrNO2/c1-2-12-6-7-13-9-8(10)4-3-5-11-9/h3-5H,2,6-7H2,1H3
• InChIKey: MTZOXIXMUOMIHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-(2-ethoxyethoxy)pyridine
• IUPAC Traditional name: 3-bromo-2-(2-ethoxyethoxy)pyridine
• Synonyms: 3-bromo-2-(2-ethoxyethoxy)pyridine

Database IDs

• MDL Number: MFCD14651764
• PubChem SID: 164332346
• PubChem CID: 53534959

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2709177
• LogD (pH = 7.4): 2.2709444
• Log P: 2.2709448
• Molar Refractivity: 54.0927 cm^3
• Polarizability: 21.048958 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.418

Product Information

• Purity: 95%