5-bromo-2-methylquinoline

• ChemBase ID: 813803
• Molecular Formular: C10H8BrN
• Molecular Mass: 222.08122
• Monoisotopic Mass: 220.98401126
• SMILES: c1cc2c(c(c1)Br)ccc(n2)C
• Canonical SMILES: Cc1ccc2c(n1)cccc2Br
• InChI: InChI=1S/C10H8BrN/c1-7-5-6-8-9(11)3-2-4-10(8)12-7/h2-6H,1H3
• InChIKey: UICMDSLRHPXLEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methylquinoline
• IUPAC Traditional name: 5-bromo-2-methylquinoline
• Synonyms: 5-bromo-2-methylquinoline

Database IDs

• CAS Number: 54408-52-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9958756
• LogD (pH = 7.4): 3.030562
• Log P: 3.0310233
• Molar Refractivity: 52.1936 cm^3
• Polarizability: 21.370958 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%