4-bromo-2-propylpyridine

• ChemBase ID: 796633
• Molecular Formular: C8H10BrN
• Molecular Mass: 200.0757
• Monoisotopic Mass: 198.99966133
• SMILES: n1c(cc(cc1)Br)CCC
• Canonical SMILES: CCCc1cc(Br)ccn1
• InChI: InChI=1S/C8H10BrN/c1-2-3-8-6-7(9)4-5-10-8/h4-6H,2-3H2,1H3
• InChIKey: WYLAQZLXZDHAED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-propylpyridine
• IUPAC Traditional name: 4-bromo-2-propylpyridine
• Synonyms: 4-BroMo-2-propylpyridine

Database IDs

• CAS Number: 98420-99-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.758718
• LogD (pH = 7.4): 2.8002427
• Log P: 2.8008008
• Molar Refractivity: 45.3433 cm^3
• Polarizability: 17.639643 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%