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321859-11-4 molecular structure
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4-({2-[bis(pyridin-2-ylmethyl)amino]ethyl}amino)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid

ChemBase ID: 153818
Molecular Formular: C34H28N4O5
Molecular Mass: 572.60992
Monoisotopic Mass: 572.20597002
SMILES and InChIs

SMILES:
c1ccnc(c1)CN(CCNc1ccc(c(c1)c1c2ccc(cc2oc2cc(=O)ccc12)O)C(=O)O)Cc1ccccn1
Canonical SMILES:
Oc1ccc2c(c1)oc1c(c2c2cc(NCCN(Cc3ccccn3)Cc3ccccn3)ccc2C(=O)O)ccc(=O)c1
InChI:
InChI=1S/C34H28N4O5/c39-25-8-11-28-31(18-25)43-32-19-26(40)9-12-29(32)33(28)30-17-22(7-10-27(30)34(41)42)37-15-16-38(20-23-5-1-3-13-35-23)21-24-6-2-4-14-36-24/h1-14,17-19,37,39H,15-16,20-21H2,(H,41,42)
InChIKey:
CORIVNRIBACDOQ-UHFFFAOYSA-N

Cite this record

CBID:153818 http://www.chembase.cn/molecule-153818.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-({2-[bis(pyridin-2-ylmethyl)amino]ethyl}amino)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
IUPAC Traditional name
4-({2-[bis(pyridin-2-ylmethyl)amino]ethyl}amino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
Synonyms
6-{2-[Bis(2-pyridylmethyl)amino]ethylamino}fluorescein
ZnAF-2
CAS Number
321859-11-4
MDL Number
MFCD08277015
PubChem SID
162247957
24885512
PubChem CID
16218345

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
67975 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218345 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.249148  H Acceptors
H Donor LogD (pH = 5.5) 1.9174559 
LogD (pH = 7.4) -0.2532786  Log P 2.0010796 
Molar Refractivity 175.4925 cm3 Polarizability 61.78723 Å3
Polar Surface Area 124.88 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Fluorescence
λex 492 nm; λem 515 nm in PBS, Zn2+ expand Show data source
MSDS Link
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
Purity
≥95.0% (HPCE) expand Show data source
Empirical Formula (Hill Notation)
C34H28N4O5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 67975 external link
Application
suitable for the fluorimetric detection of Zn2+,1,2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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