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

• ChemBase ID: 64923
• Molecular Formular: C9H11ClFN
• Molecular Mass: 187.6417432
• Monoisotopic Mass: 187.05640526
• SMILES: c1cc(c2c(c1)NCCC2)F.Cl
• Canonical SMILES: Fc1cccc2c1CCCN2.Cl
• InChI: InChI=1S/C9H10FN.ClH/c10-8-4-1-5-9-7(8)3-2-6-11-9;/h1,4-5,11H,2-3,6H2;1H
• InChIKey: AIXXGLHAINAAQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 345264-61-1
• MDL Number: MFCD09026770
• PubChem SID: 162030662
• PubChem CID: 53420058

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.04782
• LogD (pH = 7.4): 2.0728543
• Log P: 2.073183
• Molar Refractivity: 44.3788 cm^3
• Polarizability: 15.84214 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%