4-bromo-2-(3-methoxypropoxy)pyridine

• ChemBase ID: 797427
• Molecular Formular: C9H12BrNO2
• Molecular Mass: 246.10108
• Monoisotopic Mass: 245.00514063
• SMILES: n1c(cc(cc1)Br)OCCCOC
• Canonical SMILES: COCCCOc1cc(Br)ccn1
• InChI: InChI=1S/C9H12BrNO2/c1-12-5-2-6-13-9-7-8(10)3-4-11-9/h3-4,7H,2,5-6H2,1H3
• InChIKey: UEJGYTKFGBKKOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(3-methoxypropoxy)pyridine
• IUPAC Traditional name: 4-bromo-2-(3-methoxypropoxy)pyridine
• Synonyms: 4-BroMo-2-(3-Methoxypropoxy)pyridine

Database IDs

• CAS Number: 865156-55-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.974011
• LogD (pH = 7.4): 1.9740955
• Log P: 1.9740965
• Molar Refractivity: 54.2095 cm^3
• Polarizability: 21.03782 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%