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54375-47-2 molecular structure
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2-[(carboxymethyl)[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]amino]acetic acid

ChemBase ID: 104362
Molecular Formular: C15H15NO7
Molecular Mass: 321.2821
Monoisotopic Mass: 321.08485183
SMILES and InChIs

SMILES:
Cc1cc(=O)oc2c1ccc(O)c2CN(CC(=O)O)CC(=O)O
Canonical SMILES:
OC(=O)CN(Cc1c(O)ccc2c1oc(=O)cc2C)CC(=O)O
InChI:
InChI=1S/C15H15NO7/c1-8-4-14(22)23-15-9(8)2-3-11(17)10(15)5-16(6-12(18)19)7-13(20)21/h2-4,17H,5-7H2,1H3,(H,18,19)(H,20,21)
InChIKey:
RJPSHDMGSVVHFA-UHFFFAOYSA-N

Cite this record

CBID:104362 http://www.chembase.cn/molecule-104362.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(carboxymethyl)[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]amino]acetic acid
IUPAC Traditional name
[(carboxymethyl)[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]amino]acetic acid
Synonyms
Calcein Blue
4-METHYLUMBELLIFERONE METHYLENEIMINODIACETIC ACID
CALCEIN BLUE
4-Methylumbelliferone-8-methyliminodiacetic acid
Calcein Blue
CAS Number
54375-47-2
EC Number
259-129-8
MDL Number
MFCD00006867
PubChem SID
24896629
162091450
PubChem CID
5393133

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.1907353  H Acceptors
H Donor LogD (pH = 5.5) -4.3975387 
LogD (pH = 7.4) -6.502414  Log P -2.1451926 
Molar Refractivity 78.5234 cm3 Polarizability 30.059887 Å3
Polar Surface Area 124.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Fluorescence
λex 322 nm; λem 445 nm in methanol expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C15H15NO7 expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02155688 external link
(Calcein Blue) Crystalline Suitable for fluorometric determination of calcium and EDTA titration of calcium at high pH and cobalt, copper and nickel at low pH.
MP Biomedicals - 05207809 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - M1255 external link
Application
A metallofluorochromic indicator for EDTA titration of calcium at high pH and copper, nickel and cobalt at low pH.
Packaging
1, 10 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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