6-fluoro-2-methyl-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 97190
• Molecular Formular: C10H12FN
• Molecular Mass: 165.2073832
• Monoisotopic Mass: 165.09537761
• SMILES: N1C(CCc2c1ccc(c2)F)C
• Canonical SMILES: CC1CCc2c(N1)ccc(c2)F
• InChI: InChI=1S/C10H12FN/c1-7-2-3-8-6-9(11)4-5-10(8)12-7/h4-7,12H,2-3H2,1H3
• InChIKey: BDCCXYVTXRUGAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-methyl-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 6-fluoro-2-methyl-1,2,3,4-tetrahydroquinoline
• Synonyms: 1,2,3,4-Tetrahydro-6-fluoro-2-methylquinoline; 6-Fluoro-2-methyl-1,2,3,4-tetrahydroquinoline; 6-Fluoro-1,2,3,4-tetrahydro-2-methylquinoline; 6-Fluoro-2-methyl-1,2,3,4-tetrahydroquinoline; 6-Fluoro-2-methyl-1,2,3,4-tetrahydroquinoline 99%; Quinoline, 6-fluoro-1,2,3,4-tetrahydro-2-methyl-

Database IDs

• CAS Number: 42835-89-2
• MDL Number: MFCD00040976
• PubChem SID: 162083802
• PubChem CID: 591684

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3752515
• LogD (pH = 7.4): 2.4881103
• Log P: 2.489758
• Molar Refractivity: 48.7976 cm^3
• Polarizability: 17.678467 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Off-White Solid
• Melting Point: 26-28°C; 32-34°C
• Flash Point: >110°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%

DETAILS

Toronto Research Chemicals - F593800

Intermediate in the production of anti-cancer quinoline derivatives and antibacterial agents

REFERENCES

• Zhao, H., et al.: Bioorg. Med. Chem. Lett., 12, 3105 (2002)