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149022-19-5 molecular structure
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2-{[2-({8-[bis(carboxymethyl)amino]-6-methoxyquinolin-2-yl}methoxy)-5-methylphenyl](carboxymethyl)amino}acetic acid hydrate potassium

ChemBase ID: 130858
Molecular Formular: C26H29KN3O11
Molecular Mass: 598.62026
Monoisotopic Mass: 598.14391544
SMILES and InChIs

SMILES:
Cc1ccc(c(c1)N(CC(=O)O)CC(=O)O)OCc1ccc2cc(cc(c2n1)N(CC(=O)O)CC(=O)O)OC.O.[K]
Canonical SMILES:
COc1cc2ccc(nc2c(c1)N(CC(=O)O)CC(=O)O)COc1ccc(cc1N(CC(=O)O)CC(=O)O)C.O.[K]
InChI:
InChI=1S/C26H27N3O10.K.H2O/c1-15-3-6-21(19(7-15)28(10-22(30)31)11-23(32)33)39-14-17-5-4-16-8-18(38-2)9-20(26(16)27-17)29(12-24(34)35)13-25(36)37;;/h3-9H,10-14H2,1-2H3,(H,30,31)(H,32,33)(H,34,35)(H,36,37);;1H2
InChIKey:
CKEUHPOVDSFCQX-UHFFFAOYSA-N

Cite this record

CBID:130858 http://www.chembase.cn/molecule-130858.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[2-({8-[bis(carboxymethyl)amino]-6-methoxyquinolin-2-yl}methoxy)-5-methylphenyl](carboxymethyl)amino}acetic acid hydrate potassium
IUPAC Traditional name
{[2-({8-[bis(carboxymethyl)amino]-6-methoxyquinolin-2-yl}methoxy)-5-methylphenyl](carboxymethyl)amino}acetic acid hydrate potassium
Synonyms
2-([2-Bis(carboxymethyl)amino-5-methylphenoxy]methyl)-6-methoxy-8-bis(carboxymethyl)aminoquinoline
Quin 2 potassium salt hydrate
CAS Number
149022-19-5
MDL Number
MFCD00167201
PubChem SID
24899322
162225136
PubChem CID
16219920

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
Q0501 external link Add to cart Please log in.
Data Source Data ID
PubChem 16219920 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.6023214  H Acceptors 13 
H Donor LogD (pH = 5.5) -4.591261 
LogD (pH = 7.4) -10.752974  Log P 1.617797 
Molar Refractivity 135.2329 cm3 Polarizability 52.550575 Å3
Polar Surface Area 187.03 Å2 Rotatable Bonds 14 
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
2-8°C expand Show data source
Purity
≥95% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - Q0501 external link
Application
Calcium-specific chelator and indicator. Upon binding calcium there is a shift in the UV spectrum and an enhancement of fluorescence.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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