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132201-84-4 molecular structure
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2-(2,4,5,7-tetrabromo-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzene-1,3-dicarboxylic acid; 2-(2,4,5,7-tetrabromo-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzene-1,4-dicarboxylic acid

ChemBase ID: 156322
Molecular Formular: C42H16Br8O14
Molecular Mass: 1383.80004
Monoisotopic Mass: 1375.40070119
SMILES and InChIs

SMILES:
c1cc(c(c(c1)C(=O)O)c1c2cc(c(c(c2oc2c(c(=O)c(cc12)Br)Br)Br)O)Br)C(=O)O.c1cc(c(cc1C(=O)O)c1c2cc(c(c(c2oc2c(c(=O)c(cc12)Br)Br)Br)O)Br)C(=O)O
Canonical SMILES:
OC(=O)c1ccc(c(c1)c1c2cc(Br)c(c(c2oc2c1cc(Br)c(=O)c2Br)Br)O)C(=O)O.Brc1cc2c(c(c1=O)Br)oc1c(c2c2c(cccc2C(=O)O)C(=O)O)cc(c(c1Br)O)Br
InChI:
InChI=1S/2C21H8Br4O7/c22-11-4-9-13(8-3-6(20(28)29)1-2-7(8)21(30)31)10-5-12(23)17(27)15(25)19(10)32-18(9)14(24)16(11)26;22-10-4-8-13(12-6(20(28)29)2-1-3-7(12)21(30)31)9-5-11(23)17(27)15(25)19(9)32-18(8)14(24)16(10)26/h2*1-5,26H,(H,28,29)(H,30,31)
InChIKey:
BEFSXKPEQVWGHQ-UHFFFAOYSA-N

Cite this record

CBID:156322 http://www.chembase.cn/molecule-156322.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,4,5,7-tetrabromo-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzene-1,3-dicarboxylic acid; 2-(2,4,5,7-tetrabromo-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzene-1,4-dicarboxylic acid
IUPAC Traditional name
2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid; 2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,4-dicarboxylic acid
Synonyms
5(6)-Carboxy-2′,4′,5′,7′-tetrabromofluorescein
5(6)-Carboxyeosin
CAS Number
132201-84-4
MDL Number
MFCD00467490
PubChem SID
162250460
PubChem CID
44119976

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
21883 external link Add to cart Please log in.
Data Source Data ID
PubChem 44119976 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.064059  H Acceptors
H Donor LogD (pH = 5.5) 0.3667298 
LogD (pH = 7.4) -2.8730516  Log P 5.5185995 
Molar Refractivity 141.133 cm3 Polarizability 48.7698 Å3
Polar Surface Area 121.13 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMF: soluble expand Show data source
DMSO: soluble expand Show data source
H2O: soluble (pH ≥ 6) expand Show data source
Melting Point
≥220 °C(lit.) expand Show data source
pKa
3.6 expand Show data source
Fluorescence
λex 519 nm; λem 542 nm in 0.1 M Tris pH 9.0 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
Storage Temperature
2-8°C expand Show data source
Purity
≥90% (HPCE) expand Show data source
Grade
for fluorescence expand Show data source
Empirical Formula (Hill Notation)
C21H8Br4O7 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 21883 external link
Application
suitable as pH-indicator
Other Notes
Fluorescent pH indicator for the acidic range, and fluorescent label for amine modification and protein conjugation1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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