Home > Compound List > Compound details
23589-03-9 molecular structure
click picture or here to close

3-[5-(4-fluorophenyl)furan-2-yl]propanoic acid

ChemBase ID: 13110
Molecular Formular: C13H11FO3
Molecular Mass: 234.2230432
Monoisotopic Mass: 234.06922243
SMILES and InChIs

SMILES:
c1c(ccc(c1)c1oc(cc1)CCC(=O)O)F
Canonical SMILES:
OC(=O)CCc1ccc(o1)c1ccc(cc1)F
InChI:
InChI=1S/C13H11FO3/c14-10-3-1-9(2-4-10)12-7-5-11(17-12)6-8-13(15)16/h1-5,7H,6,8H2,(H,15,16)
InChIKey:
PEMSGNPALUHKCC-UHFFFAOYSA-N

Cite this record

CBID:13110 http://www.chembase.cn/molecule-13110.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[5-(4-fluorophenyl)furan-2-yl]propanoic acid
IUPAC Traditional name
3-[5-(4-fluorophenyl)furan-2-yl]propanoic acid
Synonyms
3-[5-(4-Fluoro-phenyl)-furan-2-yl]-propionic acid
CAS Number
23589-03-9
MDL Number
MFCD03119605
PubChem SID
160976417
PubChem CID
798096

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
010529 external link Add to cart Please log in.
Data Source Data ID
PubChem 798096 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.469728  H Acceptors
H Donor LogD (pH = 5.5) 1.6022056 
LogD (pH = 7.4) -0.16346706  Log P 2.6698303 
Molar Refractivity 59.7416 cm3 Polarizability 23.840681 Å3
Polar Surface Area 50.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle