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

• ChemBase ID: 274907
• Molecular Formular: C9H11ClFN
• Molecular Mass: 187.6417432
• Monoisotopic Mass: 187.05640526
• SMILES: c12c(ccc(c1)F)CCNC2.Cl
• Canonical SMILES: Fc1ccc2c(c1)CNCC2.Cl
• InChI: InChI=1S/C9H10FN.ClH/c10-9-2-1-7-3-4-11-6-8(7)5-9;/h1-2,5,11H,3-4,6H2;1H
• InChIKey: LOJNQXIJLCPQDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 799274-06-9
• MDL Number: MFCD08461074
• PubChem SID: 164330817
• PubChem CID: 45073971

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3565849
• LogD (pH = 7.4): 0.058519814
• Log P: 1.7141851
• Molar Refractivity: 42.832 cm^3
• Polarizability: 16.216187 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 1.738

Product Information

• Purity: 95%; 95+%