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6358-69-6 molecular structure
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trisodium 8-hydroxypyrene-1,3,6-trisulfonate

ChemBase ID: 130592
Molecular Formular: C16H7Na3O10S3
Molecular Mass: 524.38509
Monoisotopic Mass: 523.88944227
SMILES and InChIs

SMILES:
c1cc2c(cc(c3c2c2c1c(cc(c2cc3)S(=O)(=O)[O-])O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
Canonical SMILES:
Oc1cc(c2c3c1ccc1c3c(cc2)c(cc1S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChI:
InChI=1S/C16H10O10S3.3Na/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10;;;/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26);;;/q;3*+1/p-3
InChIKey:
KXXXUIKPSVVSAW-UHFFFAOYSA-K

Cite this record

CBID:130592 http://www.chembase.cn/molecule-130592.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trisodium 8-hydroxypyrene-1,3,6-trisulfonate
IUPAC Traditional name
trisodium pyranine(3-)
Synonyms
HPTS
Pyranine
8-Hydroxypyrene-1,3,6-trisulfonic acid trisodium salt
Solvent Green 7
Trisodium 8-hydroxypyrene-1,3,6-trisulfonate
C.I. 59040
6-Hydroxy-1,3,8-pyrenetrisulfonic acid trisodium salt
Pyranine
8-羟基芘-1,3,6-三磺酸三钠盐
溶剂绿 7
8-羟基芘-1,3,6-三磺酸 三钠盐
荧光黄
CAS Number
6358-69-6
EC Number
228-783-6
MDL Number
MFCD00037575
Beilstein Number
4107272
PubChem SID
24870890
162224870
24895464
24880114
PubChem CID
61388
Color Index Number
59040

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 61388 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.832773  H Acceptors 10 
H Donor LogD (pH = 5.5) -5.606531 
LogD (pH = 7.4) -5.638541  Log P 1.5230823 
Molar Refractivity 97.2059 cm3 Polarizability 43.552155 Å3
Polar Surface Area 191.83 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C(lit.) expand Show data source
Absorption Wavelength
λmax 403 nm expand Show data source
Fluorescence
λex 454 nm; λem 511 nm (pH 9.1) expand Show data source
λex 454 nm; λem 520 nm in H2O expand Show data source
λex 460 nm; λem 510 nm in 0.1 M Tris pH 8.0 expand Show data source
RTECS
UR2700000 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
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
26-37 expand Show data source
TSCA Listed
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97% expand Show data source
≥98% (HPCE) expand Show data source
Grade
for fluorescence expand Show data source
Compostion
Dye content, 75% expand Show data source
Empirical Formula (Hill Notation)
C16H7Na3O10S3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - H1529 external link
包装
1 g in poly tube
Sigma Aldrich - 473243 external link
Packaging
25 g in glass bottle
Sigma Aldrich - 56360 external link
Other Notes
Useful for optical sensor applications1; Fluorescent pH indicator for physiological range2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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