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113694-64-7 molecular structure
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pentapotassium 2-{6-[bis(carboxylatomethyl)amino]-5-(2-{2-[bis(carboxylatomethyl)amino]-5-methylphenoxy}ethoxy)-1-benzofuran-2-yl}-1,3-oxazole-5-carboxylate

ChemBase ID: 130877
Molecular Formular: C29H22K5N3O14
Molecular Mass: 831.98818
Monoisotopic Mass: 830.9287108
SMILES and InChIs

SMILES:
Cc1ccc(c(c1)OCCOc1cc2cc(oc2cc1N(CC(=O)[O-])CC(=O)[O-])c1ncc(o1)C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[K+].[K+].[K+].[K+].[K+]
Canonical SMILES:
[O-]C(=O)CN(c1cc2oc(cc2cc1OCCOc1cc(C)ccc1N(CC(=O)[O-])CC(=O)[O-])c1ncc(o1)C(=O)[O-])CC(=O)[O-].[K+].[K+].[K+].[K+].[K+]
InChI:
InChI=1S/C29H27N3O14.5K/c1-15-2-3-17(31(11-24(33)34)12-25(35)36)20(6-15)43-4-5-44-21-7-16-8-22(28-30-10-23(46-28)29(41)42)45-19(16)9-18(21)32(13-26(37)38)14-27(39)40;;;;;/h2-3,6-10H,4-5,11-14H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42);;;;;/q;5*+1/p-5
InChIKey:
HQKWBBCTCLUGSX-UHFFFAOYSA-I

Cite this record

CBID:130877 http://www.chembase.cn/molecule-130877.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentapotassium 2-{6-[bis(carboxylatomethyl)amino]-5-(2-{2-[bis(carboxylatomethyl)amino]-5-methylphenoxy}ethoxy)-1-benzofuran-2-yl}-1,3-oxazole-5-carboxylate
IUPAC Traditional name
pentapotassium 2-{6-[bis(carboxylatomethyl)amino]-5-(2-{2-[bis(carboxylatomethyl)amino]-5-methylphenoxy}ethoxy)-1-benzofuran-2-yl}-1,3-oxazole-5-carboxylate
Synonyms
2-[6-[Bis(carboxymethyl)amino]-5-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]-2-benzofuranyl]-5-oxazolecarboxylic Acid Pentapotassium Salt
FURA-2 Pentapotassium Salt
Fura 2 pentapotassium salt
CAS Number
113694-64-7
MDL Number
MFCD00083328
PubChem SID
162225155
24894731
24850391
PubChem CID
6098363

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6098363 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.813001  H Acceptors 15 
H Donor LogD (pH = 5.5) -6.8654613 
LogD (pH = 7.4) -14.359749  Log P 1.7244366 
Molar Refractivity 217.159 cm3 Polarizability 58.575737 Å3
Polar Surface Area 264.76 Å2 Rotatable Bonds 17 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble expand Show data source
Fluorescence
λex 355 nm; λem 495 nm in 0.1 M Tris pH 8.0, Ca2+ expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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
≥80% expand Show data source
≥95% (TLC) expand Show data source
Grade
for fluorescence expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C29H22K5N3O14 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 17195 external link
Other Notes
A very sensitive fluorescent calcium chelator that exhibits a spectral shift in excitation maxima on binding calcium1,2
Sigma Aldrich - F0763 external link
Application
Cell impermeable fluorescent probe for Ca2+.
Toronto Research Chemicals - F822500 external link
A cell impermeable fluorescent probe for magnesium.

REFERENCES

REFERENCES

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  • • Grynkiewicz, G., et al.: J. Biol. Chem., 260, 3440 (1985)
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PATENTS

PATENTS

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INTERNET

INTERNET

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