Home > Compound List > Compound details
123632-39-3 molecular structure
click picture or here to close

2-{[2-(2-{2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)-4-methylphenyl](carboxymethyl)amino}acetic acid

ChemBase ID: 127445
Molecular Formular: C36H30Cl2N2O13
Molecular Mass: 769.535
Monoisotopic Mass: 768.11249439
SMILES and InChIs

SMILES:
O=C(O)CN(c1ccc(cc1OCCOc1c(N(CC(=O)O)CC(=O)O)ccc(c2c3c(oc4c2cc(Cl)c(=O)c4)cc(O)c(Cl)c3)c1)C)CC(=O)O
Canonical SMILES:
OC(=O)CN(c1ccc(cc1OCCOc1cc(C)ccc1N(CC(=O)O)CC(=O)O)c1c2cc(Cl)c(=O)cc2oc2c1cc(Cl)c(c2)O)CC(=O)O
InChI:
InChI=1S/C36H30Cl2N2O13/c1-18-2-4-24(39(14-32(43)44)15-33(45)46)30(8-18)51-6-7-52-31-9-19(3-5-25(31)40(16-34(47)48)17-35(49)50)36-20-10-22(37)26(41)12-28(20)53-29-13-27(42)23(38)11-21(29)36/h2-5,8-13,41H,6-7,14-17H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKey:
OZLGRUXZXMRXGP-UHFFFAOYSA-N

Cite this record

CBID:127445 http://www.chembase.cn/molecule-127445.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[2-(2-{2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)-4-methylphenyl](carboxymethyl)amino}acetic acid
IUPAC Traditional name
fluo-3-AM
Synonyms
4-(2,7-Dichloro-6-hydroxy-3-oxo-9-xanthenyl)-4′-methyl-2,2′-(ethylenedioxy)dianiline-N,N,N′,N′-tetraacetic acid
Fluo-3
Fluo-3
CAS Number
123632-39-3
MDL Number
MFCD00083337
PubChem SID
162221766
PubChem CID
104978
CHEMBL
509919
Chemspider ID
94730
Wikipedia Title
Fluo-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
46393 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0355244  H Acceptors 15 
H Donor LogD (pH = 5.5) -3.3127625 
LogD (pH = 7.4) -10.421281  Log P 4.1805806 
Molar Refractivity 201.0047 cm3 Polarizability 71.57585 Å3
Polar Surface Area 220.67 Å2 Rotatable Bonds 16 
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 506 nm; λem 526 nm in 0.1 M Tris pH 8.0, esterase 30 mM Ca2+ 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
Storage Temperature
-20°C expand Show data source
Purity
~70% expand Show data source
Suitability
suitable for fluorescence expand Show data source
Empirical Formula (Hill Notation)
C36H30Cl2N2O13 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 46393 external link
Other Notes
Fluorescent indicator for calcium used in flow cytometry. Fluorescence intensity increases about 40-fold after calcium binding1,2

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle