6-bromo-4-methylquinoline

• ChemBase ID: 118837
• Molecular Formular: C10H8BrN
• Molecular Mass: 222.08122
• Monoisotopic Mass: 220.98401126
• SMILES: c12c(nccc2C)ccc(c1)Br
• Canonical SMILES: Brc1ccc2c(c1)c(C)ccn2
• InChI: InChI=1S/C10H8BrN/c1-7-4-5-12-10-3-2-8(11)6-9(7)10/h2-6H,1H3
• InChIKey: XBZQSJLYRMZRSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-methylquinoline
• IUPAC Traditional name: 6-bromo-4-methylquinoline
• Synonyms: 6-bromo-4-methylquinoline

Database IDs

• CAS Number: 41037-28-9
• MDL Number: MFCD09258893
• PubChem SID: 162102939
• PubChem CID: 12475362

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3832436
• LogD (pH = 7.4): 3.4126847
• Log P: 3.4130745
• Molar Refractivity: 52.6433 cm^3
• Polarizability: 21.366394 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.239

Product Information

• Purity: 95+%; 96%; 98%