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

• ChemBase ID: 48667
• Molecular Formular: C14H13BrN2
• Molecular Mass: 289.17042
• Monoisotopic Mass: 288.02621043
• SMILES: N1(c2ncc(cc2)Br)Cc2c(CC1)cccc2
• Canonical SMILES: Brc1ccc(nc1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C14H13BrN2/c15-13-5-6-14(16-9-13)17-8-7-11-3-1-2-4-12(11)10-17/h1-6,9H,7-8,10H2
• InChIKey: GNLAIRZHEAKECW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13476751
• PubChem SID: 162053430
• PubChem CID: 44380594

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9408047
• LogD (pH = 7.4): 3.9905143
• Log P: 3.991189
• Molar Refractivity: 74.1882 cm^3
• Polarizability: 27.583803 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