7-bromo-5-fluoro-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 237926
• Molecular Formular: C9H10BrClFN
• Molecular Mass: 266.5378032
• Monoisotopic Mass: 264.96691723
• SMILES: c1(c2c(cc(c1)Br)CNCC2)F.Cl
• Canonical SMILES: Brc1cc2CNCCc2c(c1)F.Cl
• InChI: InChI=1S/C9H9BrFN.ClH/c10-7-3-6-5-12-2-1-8(6)9(11)4-7;/h3-4,12H,1-2,5H2;1H
• InChIKey: PQPDPAVGKHGJNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-5-fluoro-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 7-bromo-5-fluoro-1,2,3,4-tetrahydroisoquinoline hydrochloride
• Synonyms: 7-bromo-5-fluoro-1,2,3,4-tetrahydroisoquinoline hydrochloride

Database IDs

• MDL Number: MFCD22375305
• PubChem SID: 164293836
• PubChem CID: 71756045

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5432847
• LogD (pH = 7.4): 0.9458079
• Log P: 2.4829378
• Molar Refractivity: 50.4548 cm^3
• Polarizability: 19.095928 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 306 - 308°C
• Hydrophobicity(logP): 2.601

Product Information

• Purity: 95%