6-fluoro-2-methylquinoline

• ChemBase ID: 97051
• Molecular Formular: C10H8FN
• Molecular Mass: 161.1756232
• Monoisotopic Mass: 161.06407748
• SMILES: n1c(ccc2c1ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C10H8FN/c1-7-2-3-8-6-9(11)4-5-10(8)12-7/h2-6H,1H3
• InChIKey: GPIARMSVZOEZCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-methylquinoline
• IUPAC Traditional name: 6-fluoro-2-methylquinoline
• Synonyms: 6-Fluoroquinaldine; 2-Methyl-6-fluoroquinoline; 6-Fluoro-2-methylquinoline; 6-Fluoro-2-methylquinoline; 6-Fluoro-2-methyl-1-azanaphthalene; 6-Fluoro-2-methylquinoline 97%; 6-氟-2-甲基喹啉

Database IDs

• CAS Number: 1128-61-6
• EC Number: 214-439-2
• MDL Number: MFCD00041233
• Beilstein Number: 1281677
• PubChem SID: 24883096; 162083678
• PubChem CID: 70784

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3803806
• LogD (pH = 7.4): 2.4046538
• Log P: 2.4049726
• Molar Refractivity: 44.7872 cm^3
• Polarizability: 18.363722 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-53 °C(lit.); 50-54°C; 52-56°C
• Flash Point: >110 °C; >230 °F

Safety Information

• Storage Warning: Irritant/Corrosive/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 38-41
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98+%
• Empirical Formula (Hill Notation): C10H8FN

DETAILS

Sigma Aldrich - 640484

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - F595900

Quinoline derivative as a highly potent thrombin receptor antagonist.

REFERENCES

• Davie, E., et al.: Biochemistry, 30, 10363 (1991)
• Vu, T., et al.: Nature, 353, 674 (1991)
• Nanevicz, T., et al.: J. Biol. Chem., 270, 21619 (1991)
• Grand, R., et al.: J. Biochem., 313, 353 (1991)
• Ahn, H., et al.: Mol. Pharmacol., 51, 350 (1991)