1-(5-bromo-4-methylpyridin-2-yl)-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 48311
• Molecular Formular: C15H15BrN2
• Molecular Mass: 303.197
• Monoisotopic Mass: 302.04186049
• SMILES: N1(c2ncc(c(c2)C)Br)c2c(CCC1)cccc2
• Canonical SMILES: Brc1cnc(cc1C)N1CCCc2c1cccc2
• InChI: InChI=1S/C15H15BrN2/c1-11-9-15(17-10-13(11)16)18-8-4-6-12-5-2-3-7-14(12)18/h2-3,5,7,9-10H,4,6,8H2,1H3
• InChIKey: FZWLHTLPQMYTSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-4-methylpyridin-2-yl)-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 1-(5-bromo-4-methylpyridin-2-yl)-3,4-dihydro-2H-quinoline
• Synonyms: 1-(5-Bromo-4-methyl-2-pyridinyl)-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD13561811
• PubChem SID: 162053074
• PubChem CID: 53408178

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.751368
• LogD (pH = 7.4): 4.779887
• Log P: 4.780264
• Molar Refractivity: 78.1721 cm^3
• Polarizability: 29.34103 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false