Home > Compound List > Compound details
132319-57-4 molecular structure
click picture or here to close

2-{6-[bis(carboxymethyl)amino]-5-(carboxymethoxy)-1-benzofuran-2-yl}-1,3-oxazole-5-carboxylic acid potassium

ChemBase ID: 130856
Molecular Formular: C18H14KN2O11
Molecular Mass: 473.40886
Monoisotopic Mass: 473.02346596
SMILES and InChIs

SMILES:
c1c2cc(oc2cc(c1OCC(=O)O)N(CC(=O)O)CC(=O)O)c1ncc(o1)C(=O)O.[K]
Canonical SMILES:
OC(=O)COc1cc2cc(oc2cc1N(CC(=O)O)CC(=O)O)c1ncc(o1)C(=O)O.[K]
InChI:
InChI=1S/C18H14N2O11.K/c21-14(22)5-20(6-15(23)24)9-3-10-8(1-11(9)29-7-16(25)26)2-12(30-10)17-19-4-13(31-17)18(27)28;/h1-4H,5-7H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);
InChIKey:
HAGMROVPNWOKFC-UHFFFAOYSA-N

Cite this record

CBID:130856 http://www.chembase.cn/molecule-130856.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{6-[bis(carboxymethyl)amino]-5-(carboxymethoxy)-1-benzofuran-2-yl}-1,3-oxazole-5-carboxylic acid potassium
IUPAC Traditional name
2-{6-[bis(carboxymethyl)amino]-5-(carboxymethoxy)-1-benzofuran-2-yl}-1,3-oxazole-5-carboxylic acid potassium
Synonyms
Fura 2 magnesium-selective analog tetrapotassium salt
CAS Number
132319-57-4
MDL Number
MFCD00133351
PubChem SID
24894892
162225134
PubChem CID
16219362

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
F5645 external link Add to cart Please log in.
Data Source Data ID
PubChem 16219362 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8660653  H Acceptors 11 
H Donor LogD (pH = 5.5) -6.870883 
LogD (pH = 7.4) -12.819032  Log P -0.019061476 
Molar Refractivity 106.8669 cm3 Polarizability 38.10507 Å3
Polar Surface Area 200.84 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
~90% (TLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - F5645 external link
Application
Cell impermeable fluorescent probe for Mg2+

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