-
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
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
|
|
MDL Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
2.8660653
|
H Acceptors
|
11
|
H Donor
|
4
|
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
|
DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent