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24090-21-9 molecular structure
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3-[5-(2-fluorophenyl)furan-2-yl]propanoic acid

ChemBase ID: 250596
Molecular Formular: C13H11FO3
Molecular Mass: 234.2230432
Monoisotopic Mass: 234.06922243
SMILES and InChIs

SMILES:
c1(oc(cc1)CCC(=O)O)c1c(F)cccc1
Canonical SMILES:
OC(=O)CCc1ccc(o1)c1ccccc1F
InChI:
InChI=1S/C13H11FO3/c14-11-4-2-1-3-10(11)12-7-5-9(17-12)6-8-13(15)16/h1-5,7H,6,8H2,(H,15,16)
InChIKey:
KUMBITMQUAOMGM-UHFFFAOYSA-N

Cite this record

CBID:250596 http://www.chembase.cn/molecule-250596.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[5-(2-fluorophenyl)furan-2-yl]propanoic acid
IUPAC Traditional name
3-[5-(2-fluorophenyl)furan-2-yl]propanoic acid
Synonyms
3-[5-(2-fluorophenyl)-2-furyl]propanoic acid
CAS Number
24090-21-9
MDL Number
MFCD07355754
PubChem SID
164306506
PubChem CID
7131276

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-14974 external link Add to cart Please log in.
Data Source Data ID
PubChem 7131276 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5830255  H Acceptors
H Donor LogD (pH = 5.5) 1.7042831 
LogD (pH = 7.4) -0.07084897  Log P 2.6698303 
Molar Refractivity 59.7416 cm3 Polarizability 23.847868 Å3
Polar Surface Area 50.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
117 - 119°C expand Show data source
Hydrophobicity(logP)
3.32 expand Show data source
Purity
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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