Home > Compound List > Compound details
23589-06-2 molecular structure
click picture or here to close

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

ChemBase ID: 13112
Molecular Formular: C14H14O3
Molecular Mass: 230.25916
Monoisotopic Mass: 230.09429431
SMILES and InChIs

SMILES:
c1cc(oc1c1ccc(cc1)C)CCC(=O)O
Canonical SMILES:
OC(=O)CCc1ccc(o1)c1ccc(cc1)C
InChI:
InChI=1S/C14H14O3/c1-10-2-4-11(5-3-10)13-8-6-12(17-13)7-9-14(15)16/h2-6,8H,7,9H2,1H3,(H,15,16)
InChIKey:
XIEFXNUAGJCARS-UHFFFAOYSA-N

Cite this record

CBID:13112 http://www.chembase.cn/molecule-13112.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[5-(4-methylphenyl)furan-2-yl]propanoic acid
IUPAC Traditional name
3-[5-(4-methylphenyl)furan-2-yl]propanoic acid
Synonyms
3-[5-(4-methylphenyl)-2-furyl]propanoic acid
3-(5-p-Tolyl-furan-2-yl)-propionic acid
CAS Number
23589-06-2
MDL Number
MFCD03110272
PubChem SID
160976419
PubChem CID
797772

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 797772 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.8287215  H Acceptors
H Donor LogD (pH = 5.5) 2.285952 
LogD (pH = 7.4) 0.5134718  Log P 3.0405498 
Molar Refractivity 64.5664 cm3 Polarizability 25.941298 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