5-bromo-8-methyl-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 247663
• Molecular Formular: C10H12BrN
• Molecular Mass: 226.11298
• Monoisotopic Mass: 225.01531139
• SMILES: c12c(NCCC2)c(ccc1Br)C
• Canonical SMILES: Brc1ccc(c2c1CCCN2)C
• InChI: InChI=1S/C10H12BrN/c1-7-4-5-9(11)8-3-2-6-12-10(7)8/h4-5,12H,2-3,6H2,1H3
• InChIKey: KYNQJQODXVMHEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-8-methyl-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 5-bromo-8-methyl-1,2,3,4-tetrahydroquinoline
• Synonyms: 5-bromo-8-methyl-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD12065720
• PubChem SID: 164303573
• PubChem CID: 43805956

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1693063
• LogD (pH = 7.4): 3.2120814
• Log P: 3.212655
• Molar Refractivity: 56.8264 cm^3
• Polarizability: 20.68835 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.849

Product Information

• Purity: 95%