5-bromo-6-methylquinoline

• ChemBase ID: 236298
• Molecular Formular: C10H8BrN
• Molecular Mass: 222.08122
• Monoisotopic Mass: 220.98401126
• SMILES: c12c(c(ccc1nccc2)C)Br
• Canonical SMILES: Cc1ccc2c(c1Br)cccn2
• InChI: InChI=1S/C10H8BrN/c1-7-4-5-9-8(10(7)11)3-2-6-12-9/h2-6H,1H3
• InChIKey: CHONOBMGSBMLDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-methylquinoline
• IUPAC Traditional name: 5-bromo-6-methylquinoline
• Synonyms: 5-bromo-6-methylquinoline

Database IDs

• MDL Number: MFCD18260463
• PubChem SID: 164292208
• PubChem CID: 14117360

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4011502
• LogD (pH = 7.4): 3.4129221
• Log P: 3.4130745
• Molar Refractivity: 52.6433 cm^3
• Polarizability: 21.372211 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 3.454

Product Information

• Purity: 95%