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

• ChemBase ID: 293650
• Molecular Formular: C9H11ClFN
• Molecular Mass: 187.6417432
• Monoisotopic Mass: 187.05640526
• SMILES: Fc1cccc2c1CCNC2.Cl
• Canonical SMILES: Fc1cccc2c1CCNC2.Cl
• InChI: InChI=1S/C9H10FN.ClH/c10-9-3-1-2-7-6-11-5-4-8(7)9;/h1-3,11H,4-6H2;1H
• InChIKey: PMDNGEMGKNMLCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 799274-07-0
• MDL Number: MFCD05861553
• PubChem SID: 180679181
• PubChem CID: 45074006

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3631934
• LogD (pH = 7.4): 0.03887558
• Log P: 1.7141851
• Molar Refractivity: 42.832 cm^3
• Polarizability: 16.217934 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%