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1128-61-6 molecular structure
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6-fluoro-2-methylquinoline

ChemBase ID: 97051
Molecular Formular: C10H8FN
Molecular Mass: 161.1756232
Monoisotopic Mass: 161.06407748
SMILES and InChIs

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

Cite this record

CBID:97051 http://www.chembase.cn/molecule-97051.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
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

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3803806  LogD (pH = 7.4) 2.4046538 
Log P 2.4049726  Molar Refractivity 44.7872 cm3
Polarizability 18.363722 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
49-53 °C(lit.) expand Show data source
50-54°C expand Show data source
52-56°C expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Storage Warning
Irritant/Corrosive/Air Sensitive/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
38-41 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H318 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98+% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C10H8FN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 640484 external link
Packaging
1, 5 g in glass bottle
Toronto Research Chemicals - F595900 external link
Quinoline derivative as a highly potent thrombin receptor antagonist.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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)
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PATENTS

PATENTS

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INTERNET

INTERNET

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