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1647-89-8 molecular structure
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2-(2-fluorophenyl)quinoline-4-carboxylic acid

ChemBase ID: 41253
Molecular Formular: C16H10FNO2
Molecular Mass: 267.2545032
Monoisotopic Mass: 267.06955679
SMILES and InChIs

SMILES:
c1(nc2c(c(c1)C(=O)O)cccc2)c1c(F)cccc1
Canonical SMILES:
Fc1ccccc1c1nc2ccccc2c(c1)C(=O)O
InChI:
InChI=1S/C16H10FNO2/c17-13-7-3-1-6-11(13)15-9-12(16(19)20)10-5-2-4-8-14(10)18-15/h1-9H,(H,19,20)
InChIKey:
DKOMWOZFQXNJAQ-UHFFFAOYSA-N

Cite this record

CBID:41253 http://www.chembase.cn/molecule-41253.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-fluorophenyl)quinoline-4-carboxylic acid
IUPAC Traditional name
2-(2-fluorophenyl)quinoline-4-carboxylic acid
Synonyms
4-Carboxy-2-(2-fluorophenyl)quinoline
2-(2-Fluorophenyl)quinoline-4-carboxylic acid
2-(2-Fluorophenyl)-4-quinolinecarboxylic acid
CAS Number
1647-89-8
MDL Number
MFCD06659551
PubChem SID
162046016
PubChem CID
2783224

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2783224 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5604722  H Acceptors
H Donor LogD (pH = 5.5) 2.0300417 
LogD (pH = 7.4) 0.60757923  Log P 3.964261 
Molar Refractivity 72.2161 cm3 Polarizability 29.889631 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)
Melting Point
230 °C expand Show data source
230°C expand Show data source
Storage Warning
Harmful/Irritant/Air Sensitive/Store under Argon expand Show data source
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
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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