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879361-44-1 molecular structure
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7-fluoro-2-methylquinoline-3-carboxylic acid

ChemBase ID: 232729
Molecular Formular: C11H8FNO2
Molecular Mass: 205.1851232
Monoisotopic Mass: 205.05390672
SMILES and InChIs

SMILES:
c1(c(nc2c(c1)ccc(c2)F)C)C(=O)O
Canonical SMILES:
Fc1ccc2c(c1)nc(c(c2)C(=O)O)C
InChI:
InChI=1S/C11H8FNO2/c1-6-9(11(14)15)4-7-2-3-8(12)5-10(7)13-6/h2-5H,1H3,(H,14,15)
InChIKey:
XJFNVJWLKGVKGN-UHFFFAOYSA-N

Cite this record

CBID:232729 http://www.chembase.cn/molecule-232729.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-fluoro-2-methylquinoline-3-carboxylic acid
IUPAC Traditional name
7-fluoro-2-methylquinoline-3-carboxylic acid
Synonyms
7-fluoro-2-methylquinoline-3-carboxylic acid
CAS Number
879361-44-1
MDL Number
MFCD06254735
PubChem SID
164288639
PubChem CID
3430904

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3430904 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.0503104  H Acceptors
H Donor LogD (pH = 5.5) 0.12602411 
LogD (pH = 7.4) -1.2783581  Log P 0.9979723 
Molar Refractivity 52.0434 cm3 Polarizability 20.696829 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
262 - 264°C expand Show data source
Hydrophobicity(logP)
2.557 expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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