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

• ChemBase ID: 266951
• Molecular Formular: C9H10BrClFN
• Molecular Mass: 266.5378032
• Monoisotopic Mass: 264.96691723
• SMILES: c12c(cc(cc1CCCN2)Br)F.Cl
• Canonical SMILES: Brc1cc2CCCNc2c(c1)F.Cl
• InChI: InChI=1S/C9H9BrFN.ClH/c10-7-4-6-2-1-3-12-9(6)8(11)5-7;/h4-5,12H,1-3H2;1H
• InChIKey: SAYHINNJNGVRQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16040102
• PubChem SID: 164322861
• PubChem CID: 47002882

CALCULATED PROPERTIES

• Acid pKa: 17.925749
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8391392
• LogD (pH = 7.4): 2.8419003
• Log P: 2.8419356
• Molar Refractivity: 52.0016 cm^3
• Polarizability: 18.753876 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 3.599

Product Information

• Purity: 95%