6-bromo-8-fluoro-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 246949
• Molecular Formular: C9H10BrClFN
• Molecular Mass: 266.5378032
• Monoisotopic Mass: 264.96691723
• SMILES: c12c(cc(cc1CCNC2)Br)F.Cl
• Canonical SMILES: Brc1cc2CCNCc2c(c1)F.Cl
• InChI: InChI=1S/C9H9BrFN.ClH/c10-7-3-6-1-2-12-5-8(6)9(11)4-7;/h3-4,12H,1-2,5H2;1H
• InChIKey: YXMGIICHJFYOAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-8-fluoro-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 6-bromo-8-fluoro-1,2,3,4-tetrahydroisoquinoline hydrochloride
• Synonyms: 6-bromo-8-fluoro-1,2,3,4-tetrahydroisoquinoline hydrochloride

Database IDs

• PubChem SID: 164302859
• PubChem CID: 71758117

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.28393036
• LogD (pH = 7.4): 1.4048357
• Log P: 2.4829378
• Molar Refractivity: 50.4548 cm^3
• Polarizability: 19.094673 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262 - 264°C
• Hydrophobicity(logP): 2.601

Product Information

• Purity: 95%