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716-03-0 molecular structure
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6-fluoro-2-methylquinoline-4-carboxylic acid

ChemBase ID: 14344
Molecular Formular: C11H8FNO2
Molecular Mass: 205.1851232
Monoisotopic Mass: 205.05390672
SMILES and InChIs

SMILES:
c1(c2c(nc(c1)C)ccc(c2)F)C(=O)O
Canonical SMILES:
Fc1ccc2c(c1)c(cc(n2)C)C(=O)O
InChI:
InChI=1S/C11H8FNO2/c1-6-4-9(11(14)15)8-5-7(12)2-3-10(8)13-6/h2-5H,1H3,(H,14,15)
InChIKey:
KXMSETXWKPJCQS-UHFFFAOYSA-N

Cite this record

CBID:14344 http://www.chembase.cn/molecule-14344.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-fluoro-2-methylquinoline-4-carboxylic acid
IUPAC Traditional name
6-fluoro-2-methylquinoline-4-carboxylic acid
Synonyms
6-fluoro-2-methyl-4-quinolinecarboxylic acid
6-Fluoro-2-methyl-quinoline-4-carboxylic acid
6-fluoro-2-methylquinoline-4-carboxylic acid
CAS Number
716-03-0
MDL Number
MFCD02741579
PubChem SID
160977651
PubChem CID
693106

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5993145  H Acceptors
H Donor LogD (pH = 5.5) 0.14144546 
LogD (pH = 7.4) -1.2895142  Log P 1.9242065 
Molar Refractivity 52.0434 cm3 Polarizability 20.699278 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.857 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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