1-(5-bromopyridin-2-yl)-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 48669
• Molecular Formular: C14H13BrN2
• Molecular Mass: 289.17042
• Monoisotopic Mass: 288.02621043
• SMILES: N1(c2ncc(cc2)Br)c2c(CCC1)cccc2
• Canonical SMILES: Brc1ccc(nc1)N1CCCc2c1cccc2
• InChI: InChI=1S/C14H13BrN2/c15-12-7-8-14(16-10-12)17-9-3-5-11-4-1-2-6-13(11)17/h1-2,4,6-8,10H,3,5,9H2
• InChIKey: RGXPFMDACLYSEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13476747
• PubChem SID: 162053432
• PubChem CID: 53408168

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2634077
• LogD (pH = 7.4): 4.266799
• Log P: 4.2668424
• Molar Refractivity: 73.1309 cm^3
• Polarizability: 27.583887 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